ISDA: 9ZLI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C24

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccccc1)c1c[nH]cc1-c1ccccc1

InChI: InChI=1S/C18H16N2O/c21-18(20-11-14-7-3-1-4-8-14)17-13-19-12-16(17)15-9-5-2-6-10-15/h1-10,12-13,19H,11H2,(H,20,21)

InChI Key: FZDCEEFNVMBGEB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H15 Cl2 F2 N3 O2

Molecular weight: 438.255

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 29

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)-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)-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]cc1c1ccc(Cl)cc1F
InChI	InChI	1.06	InChI=1S/C20H15Cl2F2N3O2/c21-11-2-3-12(17(24)6-11)13-8-26-9-14(13)20(29)27-18(7-19(25)28)10-1-4-16(23)15(22)5-10/h1-6,8-9,18,26H,7H2,(H2,25,28)(H,27,29)/t18-/m0/s1
InChIKey	InChI	1.06	GMPBLLVISWPXHF-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)C[C@H](NC(=O)c1c[nH]cc1c2ccc(Cl)cc2F)c3ccc(F)c(Cl)c3
SMILES	CACTVS	3.385	NC(=O)C[CH](NC(=O)c1c[nH]cc1c2ccc(Cl)cc2F)c3ccc(F)c(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1[C@H](CC(=O)N)NC(=O)c2c[nH]cc2c3ccc(cc3F)Cl)Cl)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1C(CC(=O)N)NC(=O)c2c[nH]cc2c3ccc(cc3F)Cl)Cl)F