ISDA: 9OGI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CA7

IUPAC Name: N-({4-[(1S)-1,2-dihydroxyethyl]-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}methyl)propanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-n2ncc3cccnc32)cc1

InChI: InChI=1S/C12H9N3/c1-2-6-11(7-3-1)15-12-10(9-14-15)5-4-8-13-12/h1-9H

InChI Key: UJDGVHVIOMSXMR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H19 F3 N4 O4

Molecular weight: 424.374

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 3

Rotatable Bonds: 10

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-({4-[(1S)-1,2-dihydroxyethyl]-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}methyl)propanamide
OpenEye OEToolkits	3.1.0.0	~{N}-[[4-[(1~{S})-1,2-bis(oxidanyl)ethyl]-1-[4-(trifluoromethyloxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)Oc1ccc(cc1)n1nc(CNC(=O)CC)c2c(ccnc21)C(O)CO
InChI	InChI	1.06	InChI=1S/C19H19F3N4O4/c1-2-16(29)24-9-14-17-13(15(28)10-27)7-8-23-18(17)26(25-14)11-3-5-12(6-4-11)30-19(20,21)22/h3-8,15,27-28H,2,9-10H2,1H3,(H,24,29)/t15-/m1/s1
InChIKey	InChI	1.06	RVKGICKCPOWPEK-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)NCc1nn(c2ccc(OC(F)(F)F)cc2)c3nccc([C@H](O)CO)c13
SMILES	CACTVS	3.385	CCC(=O)NCc1nn(c2ccc(OC(F)(F)F)cc2)c3nccc([CH](O)CO)c13
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCC(=O)NCc1c2c(ccnc2n(n1)c3ccc(cc3)OC(F)(F)F)[C@@H](CO)O
SMILES	OpenEye OEToolkits	3.1.0.0	CCC(=O)NCc1c2c(ccnc2n(n1)c3ccc(cc3)OC(F)(F)F)C(CO)O