ISDA: 15QY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1PSM

IUPAC Name: 2-fluoro-N-[(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccnc2[nH]ccc12)c1ccccc1

InChI: InChI=1S/C15H13N3O/c19-15(11-4-2-1-3-5-11)18-10-12-6-8-16-14-13(12)7-9-17-14/h1-9H,10H2,(H,16,17)(H,18,19)

InChI Key: NOZUONHKYDFBDK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H12 F N3 O

Molecular weight: 269.274

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2-fluoro-N-[(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]benzamide
OpenEye OEToolkits	3.1.0.0	2-fluoranyl-~{N}-(1~{H}-pyrrolo[2,3-b]pyridin-4-ylmethyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Fc1ccccc1C(=O)NCc1ccnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C15H12FN3O/c16-13-4-2-1-3-12(13)15(20)19-9-10-5-7-17-14-11(10)6-8-18-14/h1-8H,9H2,(H,17,18)(H,19,20)
InChIKey	InChI	1.06	NHANCNUJDPQXKO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccccc1C(=O)NCc2ccnc3[nH]ccc23
SMILES	CACTVS	3.385	Fc1ccccc1C(=O)NCc2ccnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(c(c1)C(=O)NCc2ccnc3c2cc[nH]3)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(c(c1)C(=O)NCc2ccnc3c2cc[nH]3)F