ISDA: 9KDE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1L5Q

IUPAC Name: ethyl 4-[2-methyl-7-oxidanyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2cnn3ccc(C4CCNCC4)nc23)cc1

InChI: InChI=1S/C17H18N4/c1-2-4-13(5-3-1)15-12-19-21-11-8-16(20-17(15)21)14-6-9-18-10-7-14/h1-5,8,11-12,14,18H,6-7,9-10H2

InChI Key: UUHDERZRZQXRFG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H23 F3 N4 O3

Molecular weight: 448.438

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	ethyl 4-[2-methyl-7-oxidanyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H23F3N4O3/c1-3-32-21(31)28-10-8-14(9-11-28)17-12-18(30)29-20(26-17)19(13(2)27-29)15-4-6-16(7-5-15)22(23,24)25/h4-7,12,14,30H,3,8-11H2,1-2H3
InChIKey	InChI	1.06	JCCIFATWQJZIDU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOC(=O)N1CCC(CC1)c2cc(O)n3nc(C)c(c4ccc(cc4)C(F)(F)F)c3n2
SMILES	CACTVS	3.385	CCOC(=O)N1CCC(CC1)c2cc(O)n3nc(C)c(c4ccc(cc4)C(F)(F)F)c3n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOC(=O)N1CCC(CC1)c2cc(n3c(n2)c(c(n3)C)c4ccc(cc4)C(F)(F)F)O
SMILES	OpenEye OEToolkits	2.0.7	CCOC(=O)N1CCC(CC1)c2cc(n3c(n2)c(c(n3)C)c4ccc(cc4)C(F)(F)F)O

Chemical Database Mapping

Database	Reference ID
SureChEMBL	SCHEMBL17682781