ISDA: 9VU9

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ETX

IUPAC Name: (3~{S})-3-(1~{H}-benzimidazol-2-ylamino)-~{N}-(cyanomethyl)-~{N}-methyl-3-[3-(trifluoromethyl)phenyl]propanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CNc2nc3ccccc3[nH]2)cc1

InChI: InChI=1S/C14H13N3/c1-2-6-11(7-3-1)10-15-14-16-12-8-4-5-9-13(12)17-14/h1-9H,10H2,(H2,15,16,17)

InChI Key: FXMPPQGQNSTUGE-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H18 F3 N5 O

Molecular weight: 401.385

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(3~{S})-3-(1~{H}-benzimidazol-2-ylamino)-~{N}-(cyanomethyl)-~{N}-methyl-3-[3-(trifluoromethyl)phenyl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H18F3N5O/c1-28(10-9-24)18(29)12-17(13-5-4-6-14(11-13)20(21,22)23)27-19-25-15-7-2-3-8-16(15)26-19/h2-8,11,17H,10,12H2,1H3,(H2,25,26,27)/t17-/m0/s1
InChIKey	InChI	1.06	KPVQYQOKIIKXMI-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(CC#N)C(=O)C[C@H](Nc1[nH]c2ccccc2n1)c3cccc(c3)C(F)(F)F
SMILES	CACTVS	3.385	CN(CC#N)C(=O)C[CH](Nc1[nH]c2ccccc2n1)c3cccc(c3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(CC#N)C(=O)C[C@@H](c1cccc(c1)C(F)(F)F)Nc2[nH]c3ccccc3n2
SMILES	OpenEye OEToolkits	2.0.7	CN(CC#N)C(=O)CC(c1cccc(c1)C(F)(F)F)Nc2[nH]c3ccccc3n2