ISDA: 9I58

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IZX

IUPAC Name: 3-[2-fluoranyl-3-(trifluoromethyl)phenyl]-4-[[4-(methylamino)-6-propan-2-yl-quinazolin-2-yl]amino]benzoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccccc2Nc2ncc3ccccc3n2)cc1

InChI: InChI=1S/C20H15N3/c1-2-8-15(9-3-1)17-11-5-7-13-19(17)23-20-21-14-16-10-4-6-12-18(16)22-20/h1-14H,(H,21,22,23)

InChI Key: ZOIZXQJHQPLBBA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C26 H22 F4 N4 O2

Molecular weight: 498.472

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 9

Heavy Atoms: 36

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-[2-fluoranyl-3-(trifluoromethyl)phenyl]-4-[[4-(methylamino)-6-propan-2-yl-quinazolin-2-yl]amino]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H22F4N4O2/c1-13(2)14-7-9-21-18(11-14)23(31-3)34-25(33-21)32-20-10-8-15(24(35)36)12-17(20)16-5-4-6-19(22(16)27)26(28,29)30/h4-13H,1-3H3,(H,35,36)(H2,31,32,33,34)
InChIKey	InChI	1.06	NVXLCRYRBAZDFU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNc1nc(Nc2ccc(cc2c3cccc(c3F)C(F)(F)F)C(O)=O)nc4ccc(cc14)C(C)C
SMILES	CACTVS	3.385	CNc1nc(Nc2ccc(cc2c3cccc(c3F)C(F)(F)F)C(O)=O)nc4ccc(cc14)C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3c4cccc(c4F)C(F)(F)F)C(=O)O)NC
SMILES	OpenEye OEToolkits	2.0.7	CC(C)c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3c4cccc(c4F)C(F)(F)F)C(=O)O)NC