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N-{[4-(ethanesulfonyl)phenyl]methyl}-2'-[5-(trifluoromethyl)pyridin-2-yl]-1',3'-dihydrospiro[cyclopropane-1,4'-isoquinoline]-7'-carboxamide

N-{[4-(ethanesulfonyl)phenyl]methyl}-2'-[5-(trifluoromethyl)pyridin-2-yl]-1',3'-dihydrospiro[cyclopropane-1,4'-isoquinoline]-7'-carboxamide

CAS: 2252415-40-8

Formula: C27H26F3N3O3S

SMILES: CCS(=O)(=O)C1=CC=C(CNC(=O)C2=CC=C3C(CN(CC33CC3)C3=CC=C(C=N3)C(F)(F)F)=C2)C=C1

IUPAC: N-{[4-(ethanesulfonyl)phenyl]methyl}-2'-[5-(trifluoromethyl)pyridin-2-yl]-2',3'-dihydro-1'H-spiro[cyclopropane-1,4'-isoquinoline]-7'-carboxamide

InChI: InChI=1S/C27H26F3N3O3S/c1-2-37(35,36)22-7-3-18(4-8-22)14-32-25(34)19-5-9-23-20(13-19)16-33(17-26(23)11-12-26)24-10-6-21(15-31-24)27(28,29)30/h3-10,13,15H,2,11-12,14,16-17H2,1H3,(H,32,34)

Composition: C (61.24%), H (4.95%), F (10.76%), N (7.93%), O (9.06%), S (6.05%)

Molar Mass: 529.58

Atom Count: 63

Heavy Atom Count: 37

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 0
Exact Mass 529.164697372
Formal Charge 0
FSP3 0.33
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 1
InChIKey ZGBVGKODMCUQGP-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 136.86
Topological Polar Surface Area 79.37
Polarizability 50.96
Ring Count 5
Rotatable Bond Count 7

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Purity LeadTime CAS PacketSize UnitPrice
96% <2 Days 2252415-40-8 $457.70-$3,289.00$457.70$1,828.50$3,289.00
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