ISDA: 9Y4Q

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CR9

IUPAC Name: (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(pyrimidin-5-yl)-1H-pyrrole-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccccc1)c1c[nH]c(-c2cncnc2)c1-c1ccccc1

InChI: InChI=1S/C22H18N4O/c27-22(26-11-16-7-3-1-4-8-16)19-14-25-21(18-12-23-15-24-13-18)20(19)17-9-5-2-6-10-17/h1-10,12-15,25H,11H2,(H,26,27)

InChI Key: FWMSPHLCZCGMOF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H17 Cl2 F2 N5 O2

Molecular weight: 516.327

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 7

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(pyrimidin-5-yl)-1H-pyrrole-3-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-[(1~{S})-3-azanyl-1-(3-chloranyl-4-fluoranyl-phenyl)-3-oxidanylidene-propyl]-4-(4-chloranyl-2-fluoranyl-phenyl)-5-pyrimidin-5-yl-1~{H}-pyrrole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(NC(CC(N)=O)c1ccc(F)c(Cl)c1)c1c[NH]c(c1c1ccc(Cl)cc1F)c1cncnc1
InChI	InChI	1.06	InChI=1S/C24H17Cl2F2N5O2/c25-14-2-3-15(19(28)6-14)22-16(10-32-23(22)13-8-30-11-31-9-13)24(35)33-20(7-21(29)34)12-1-4-18(27)17(26)5-12/h1-6,8-11,20,32H,7H2,(H2,29,34)(H,33,35)/t20-/m0/s1
InChIKey	InChI	1.06	FSZLXSAHCMJIRL-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)C[C@H](NC(=O)c1c[nH]c(c2cncnc2)c1c3ccc(Cl)cc3F)c4ccc(F)c(Cl)c4
SMILES	CACTVS	3.385	NC(=O)C[CH](NC(=O)c1c[nH]c(c2cncnc2)c1c3ccc(Cl)cc3F)c4ccc(F)c(Cl)c4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1[C@H](CC(=O)N)NC(=O)c2c[nH]c(c2c3ccc(cc3F)Cl)c4cncnc4)Cl)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1C(CC(=O)N)NC(=O)c2c[nH]c(c2c3ccc(cc3F)Cl)c4cncnc4)Cl)F