ISDA: 7XM7

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: GAY

IUPAC Name: 3-ethanoyl-~{N}-[2-fluoranyl-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxy-indolizine-1-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1cccc(-c2cn[nH]c2)c1)c1ccn2ccccc12

InChI: InChI=1S/C18H14N4O/c23-18(16-7-9-22-8-2-1-6-17(16)22)21-15-5-3-4-13(10-15)14-11-19-20-12-14/h1-12H,(H,19,20)(H,21,23)

InChI Key: NKTZMPUKHZEZTN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H19 F N4 O3

Molecular weight: 406.410

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 8

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-ethanoyl-~{N}-[2-fluoranyl-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxy-indolizine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H19FN4O3/c1-13(28)19-10-17(20-9-15(30-3)7-8-27(19)20)22(29)25-18-6-4-5-16(21(18)23)14-11-24-26(2)12-14/h4-12H,1-3H3,(H,25,29)
InChIKey	InChI	1.03	KERKYEVISFXSSG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccn2c(cc(C(=O)Nc3cccc(c3F)c4cnn(C)c4)c2c1)C(C)=O
SMILES	CACTVS	3.385	COc1ccn2c(cc(C(=O)Nc3cccc(c3F)c4cnn(C)c4)c2c1)C(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)c1cc(c2n1ccc(c2)OC)C(=O)Nc3cccc(c3F)c4cnn(c4)C
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)c1cc(c2n1ccc(c2)OC)C(=O)Nc3cccc(c3F)c4cnn(c4)C

Chemical Database Mapping

Database	Reference ID
PubChem	154631595