ISDA: 9OGJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CA6

IUPAC Name: 2-fluoro-1-(3-{4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}azetidin-1-yl)prop-2-en-1-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-n2nc(C3CNC3)c3cccnc32)cc1

InChI: InChI=1S/C15H14N4/c1-2-5-12(6-3-1)19-15-13(7-4-8-17-15)14(18-19)11-9-16-10-11/h1-8,11,16H,9-10H2

InChI Key: PQOLCTXZGONAPG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H16 F4 N4 O3

Molecular weight: 436.360

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2-fluoro-1-(3-{4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}azetidin-1-yl)prop-2-en-1-one
OpenEye OEToolkits	3.1.0.0	2-fluoranyl-1-[3-[4-(hydroxymethyl)-1-[4-(trifluoromethyloxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	C=C(F)C(=O)N1CC(C1)c1nn(c2nccc(CO)c21)c1ccc(OC(F)(F)F)cc1
InChI	InChI	1.06	InChI=1S/C20H16F4N4O3/c1-11(21)19(30)27-8-13(9-27)17-16-12(10-29)6-7-25-18(16)28(26-17)14-2-4-15(5-3-14)31-20(22,23)24/h2-7,13,29H,1,8-10H2
InChIKey	InChI	1.06	PWQJFURIOYPGCQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCc1ccnc2n(nc(C3CN(C3)C(=O)C(F)=C)c12)c4ccc(OC(F)(F)F)cc4
SMILES	CACTVS	3.385	OCc1ccnc2n(nc(C3CN(C3)C(=O)C(F)=C)c12)c4ccc(OC(F)(F)F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C=C(C(=O)N1CC(C1)c2c3c(ccnc3n(n2)c4ccc(cc4)OC(F)(F)F)CO)F
SMILES	OpenEye OEToolkits	3.1.0.0	C=C(C(=O)N1CC(C1)c2c3c(ccnc3n(n2)c4ccc(cc4)OC(F)(F)F)CO)F

Chemical Database Mapping

Database	Reference ID
PubChem	168824956