1-butyl-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide

C22H24FN7O — CID 19590216

IUPAC1-butyl-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCCCCn1nc(C)c2c(C(=O)Nc3ncn(Cc4ccccc4F)n3)cc(C)nc21
InChIInChI=1S/C22H24FN7O/c1-4-5-10-30-20-19(15(3)27-30)17(11-14(2)25-20)21(31)26-22-24-13-29(28-22)12-16-8-6-7-9-18(16)23/h6-9,11,13H,4-5,10,12H2,1-3H3,(H,26,28,31)
InChIKeyWQYXJSLCNBMSDY-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.88
Rot. Bonds7

About 1-butyl-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide

1-butyl-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 19590216) has the molecular formula C22H24FN7O and a molecular weight of 421.48 g/mol. Its IUPAC name is 1-butyl-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID19590216
Molecular FormulaC22H24FN7O
Molecular Weight421.48 g/mol
Exact Mass421.20
IUPAC Name1-butyl-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCCCCn1nc(C)c2c(C(=O)Nc3ncn(Cc4ccccc4F)n3)cc(C)nc21
InChIInChI=1S/C22H24FN7O/c1-4-5-10-30-20-19(15(3)27-30)17(11-14(2)25-20)21(31)26-22-24-13-29(28-22)12-16-8-6-7-9-18(16)23/h6-9,11,13H,4-5,10,12H2,1-3H3,(H,26,28,31)
InChIKeyWQYXJSLCNBMSDY-UHFFFAOYSA-N
XLogP3.88
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dimethyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 19589569
N-(1-benzyl-1,2,4-triazol-3-yl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 55857031
N-(1-benzyl-5-methylpyrazol-3-yl)-1-butyl-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 19590060
1-butyl-N-(2,6-dibromo-4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 19589113
4-chloro-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dimethylpyrazole-5-carboxamide
CID 19477053
1-butyl-N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 19590099
2-(1,3-dimethylpyrazol-4-yl)-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide
CID 19511903
2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19516666
1-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19270619
N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19482227
1-ethyl-3,6-dimethyl-N-propylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 35532740
N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 44823313

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of 1-butyl-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide (CID 19590216) is 1-butyl-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 1-butyl-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for 1-butyl-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide is CCCCn1nc(C)c2c(C(=O)Nc3ncn(Cc4ccccc4F)n3)cc(C)nc21.
What is the InChIKey of 1-butyl-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is WQYXJSLCNBMSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O/c1-4-5-10-30-20-19(15(3)27-30)17(11-14(2)25-20)21(31)26-22-24-13-29(28-22)12-16-8-6-7-9-18(16)23/h6-9,11,13H,4-5,10,12H2,1-3H3,(H,26,28,31).
What are the key properties of 1-butyl-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
1-butyl-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 421.48 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 19590216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).