3-{[3,5-bis(trifluoromethyl)phenyl]amino}-4-{[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methyl]amino}cyclobut-3-ene-1,2-dione

3-{[3,5-bis(trifluoromethyl)phenyl]amino}-4-{[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methyl]amino}cyclobut-3-ene-1,2-dione

CAS: 1256245-84-7

Formula: C32H28F6N4O3

SMILES: COC1=CC=C2N=CC=C([C@H](NC3=C(NC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C(=O)C3=O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)C2=C1

IUPAC: 3-{[3,5-bis(trifluoromethyl)phenyl]amino}-4-{[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methyl]amino}cyclobut-3-ene-1,2-dione

InChI: InChI=1S/C32H28F6N4O3/c1-3-16-15-42-9-7-17(16)10-25(42)26(22-6-8-39-24-5-4-21(45-2)14-23(22)24)41-28-27(29(43)30(28)44)40-20-12-18(31(33,34)35)11-19(13-20)32(36,37)38/h3-6,8,11-14,16-17,25-26,40-41H,1,7,9-10,15H2,2H3/t16-,17-,25-,26-/m0/s1

Composition: C (60.95%), H (4.48%), F (18.08%), N (8.88%), O (7.61%)

Molar Mass: 630.591

Atom Count: 73

Heavy Atom Count: 45

Properties

Properties

Common Names	N/A
Aromatic Ring Count	4
Asymmetric Atom Count	5
Exact Mass	630.206559756
Formal Charge	0
FSP3	0.34
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	2
InChIKey	RWVDHFLTDHDJKH-FRSFCCSCSA-N
Lipinski's Rule of Five
Molar Refractivity	157.6
Topological Polar Surface Area	83.56
Polarizability	58.2
Ring Count	6
Rotatable Bond Count	10

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99%	<5 Days	1256245-84-7		$136.19-$437.57$136.19$437.57