ISDA: 9HJQ

A1IVI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IVI

IUPAC Name: [3,3-bis(fluoranyl)azetidin-1-yl]-[1-methyl-6-[4-[[4-(1~{H}-pyrazol-4-yl)phenyl]amino]pyrimidin-2-yl]indol-2-yl]methanone

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1)N1CCC1

InChI: InChI=1S/C25H21N7O/c33-25(32-10-1-11-32)22-12-17-2-3-18(13-21(17)30-22)24-26-9-8-23(31-24)29-20-6-4-16(5-7-20)19-14-27-28-15-19/h2-9,12-15,30H,1,10-11H2,(H,27,28)(H,26,29,31)

InChI Key: XOXRYOOBNZLXMW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C26 H21 F2 N7 O

Molecular weight: 485.488

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 36

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[3,3-bis(fluoranyl)azetidin-1-yl]-[1-methyl-6-[4-[[4-(1~{H}-pyrazol-4-yl)phenyl]amino]pyrimidin-2-yl]indol-2-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H21F2N7O/c1-34-21-11-18(3-2-17(21)10-22(34)25(36)35-14-26(27,28)15-35)24-29-9-8-23(33-24)32-20-6-4-16(5-7-20)19-12-30-31-13-19/h2-13H,14-15H2,1H3,(H,30,31)(H,29,32,33)
InChIKey	InChI	1.06	GWMOTZHLJFWMIZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1c(cc2ccc(cc12)c3nccc(Nc4ccc(cc4)c5c[nH]nc5)n3)C(=O)N6CC(F)(F)C6
SMILES	CACTVS	3.385	Cn1c(cc2ccc(cc12)c3nccc(Nc4ccc(cc4)c5c[nH]nc5)n3)C(=O)N6CC(F)(F)C6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c2cc(ccc2cc1C(=O)N3CC(C3)(F)F)c4nccc(n4)Nc5ccc(cc5)c6c[nH]nc6
SMILES	OpenEye OEToolkits	2.0.7	Cn1c2cc(ccc2cc1C(=O)N3CC(C3)(F)F)c4nccc(n4)Nc5ccc(cc5)c6c[nH]nc6

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL5798095
PubChem	137387245
SureChEMBL	SCHEMBL20617752

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