Structural Complex
Chemical ID: A1DJF
IUPAC Name: ~{N}-[5-(5-cyclopropyl-4~{H}-1,2,4-triazol-3-yl)-4-fluoranyl-2-methyl-phenyl]-6-fluoranyl-pyrazolo[1,5-a]pyridine-3-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1cccc(-c2nnc(C3CC3)[nH]2)c1)c1cnn2ccccc12
InChI: InChI=1S/C19H16N6O/c26-19(15-11-20-25-9-2-1-6-16(15)25)21-14-5-3-4-13(10-14)18-22-17(23-24-18)12-7-8-12/h1-6,9-12H,7-8H2,(H,21,26)(H,22,23,24)
InChI Key: PRKVNMFDQTXINA-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C20 H16 F2 N6 O
Molecular weight: 394.377
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 2
Rotatable Bonds: 5
Heavy Atoms: 29
Systematic name
Program Version Descriptor
ACDLabs 14.52 (8R)-N-[(5M)-5-(5-cyclopropyl-4H-1,2,4-triazol-3-yl)-4-fluoro-2-methylphenyl]-6-fluoropyrazolo[1,5-a]pyridine-3-carboxamide
OpenEye OEToolkits 3.1.0.0 ~{N}-[5-(5-cyclopropyl-4~{H}-1,2,4-triazol-3-yl)-4-fluoranyl-2-methyl-phenyl]-6-fluoranyl-pyrazolo[1,5-a]pyridine-3-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Fc1cc(C)c(cc1c1nnc([NH]1)C1CC1)NC(=O)c1cnn2cc(F)ccc12
InChI InChI 1.06 InChI=1S/C20H16F2N6O/c1-10-6-15(22)13(19-25-18(26-27-19)11-2-3-11)7-16(10)24-20(29)14-8-23-28-9-12(21)4-5-17(14)28/h4-9,11H,2-3H2,1H3,(H,24,29)(H,25,26,27)
InChIKey InChI 1.06 IBYIEMJBGNBMGU-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1cc(F)c(cc1NC(=O)c2cnn3cc(F)ccc23)c4[nH]c(nn4)C5CC5
SMILES CACTVS 3.385 Cc1cc(F)c(cc1NC(=O)c2cnn3cc(F)ccc23)c4[nH]c(nn4)C5CC5
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1cc(c(cc1NC(=O)c2cnn3c2ccc(c3)F)c4[nH]c(nn4)C5CC5)F
SMILES OpenEye OEToolkits 3.1.0.0 Cc1cc(c(cc1NC(=O)c2cnn3c2ccc(c3)F)c4[nH]c(nn4)C5CC5)F
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