ISDA: 24VW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E7E

IUPAC Name: ~{N}-(7-cyclopropyl-1-prop-2-ynyl-indazol-3-yl)-4-fluoranyl-benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1n[nH]c2c(C3CC3)cccc12)c1ccccc1

InChI: InChI=1S/C17H15N3O/c21-17(12-5-2-1-3-6-12)18-16-14-8-4-7-13(11-9-10-11)15(14)19-20-16/h1-8,11H,9-10H2,(H2,18,19,20,21)

InChI Key: OTTXUIRYWUTSJM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H16 F N3 O

Molecular weight: 333.359

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-(7-cyclopropyl-1-prop-2-ynyl-indazol-3-yl)-4-fluoranyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H16FN3O/c1-2-12-24-18-16(13-6-7-13)4-3-5-17(18)19(23-24)22-20(25)14-8-10-15(21)11-9-14/h1,3-5,8-11,13H,6-7,12H2,(H,22,23,25)
InChIKey	InChI	1.06	AERBNZCRDPIGNB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(cc1)C(=O)Nc2nn(CC#C)c3c(cccc23)C4CC4
SMILES	CACTVS	3.385	Fc1ccc(cc1)C(=O)Nc2nn(CC#C)c3c(cccc23)C4CC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C#CCn1c2c(cccc2C3CC3)c(n1)NC(=O)c4ccc(cc4)F
SMILES	OpenEye OEToolkits	2.0.7	C#CCn1c2c(cccc2C3CC3)c(n1)NC(=O)c4ccc(cc4)F