1-cyclohexyl-4-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid

C25H29F2N5O2 — CID 126741408

IUPAC1-cyclohexyl-4-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCC(C)c1nn(C2CCCCC2)c2nc(C(=O)O)cc(-c3ccc(N4CCC(F)(F)C4)nc3)c12
InChIInChI=1S/C25H29F2N5O2/c1-15(2)22-21-18(16-8-9-20(28-13-16)31-11-10-25(26,27)14-31)12-19(24(33)34)29-23(21)32(30-22)17-6-4-3-5-7-17/h8-9,12-13,15,17H,3-7,10-11,14H2,1-2H3,(H,33,34)
InChIKeyJMVAAJYBFWEVOB-UHFFFAOYSA-N
MW469.54 g/mol
LogP5.67
Rot. Bonds5

About 1-cyclohexyl-4-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid

1-cyclohexyl-4-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126741408) has the molecular formula C25H29F2N5O2 and a molecular weight of 469.54 g/mol. Its IUPAC name is 1-cyclohexyl-4-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-4-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126741408
Molecular FormulaC25H29F2N5O2
Molecular Weight469.54 g/mol
Exact Mass469.23
IUPAC Name1-cyclohexyl-4-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCC(C)c1nn(C2CCCCC2)c2nc(C(=O)O)cc(-c3ccc(N4CCC(F)(F)C4)nc3)c12
InChIInChI=1S/C25H29F2N5O2/c1-15(2)22-21-18(16-8-9-20(28-13-16)31-11-10-25(26,27)14-31)12-19(24(33)34)29-23(21)32(30-22)17-6-4-3-5-7-17/h8-9,12-13,15,17H,3-7,10-11,14H2,1-2H3,(H,33,34)
InChIKeyJMVAAJYBFWEVOB-UHFFFAOYSA-N
XLogP5.67
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-cyclohexyl-4-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid with MolForge

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Related Compounds

6-cyclopropyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 2525992
6-phenyl-1-[(pyridin-4-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 7064016
2-Methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037366
5-{2-(Ethylcarbamoyl)-4-[3-(Trifluoromethyl)-1h-Pyrazol-1-Yl]-1h-Pyrrolo[2,3-B]pyridin-5-Yl}pyridine-3-Carboxylic Acid
CID 57411983
6-(4-Benzoylphenyl)-1-(Pyridin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]pyridine-4-Carboxylic Acid
CID 60196213
4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-propan-2-ylbenzoic acid
CID 162644601
3-butyl-1-pyridin-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 14971711
(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
CID 20664141
4-[[8-(2-Propan-2-yl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199136
2-Methyl-4-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157036977
2-Methyl-4-[4-(trifluoromethyl)cyclohexyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037101
2-Ethyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037311

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 1-cyclohexyl-4-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126741408) is 1-cyclohexyl-4-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-4-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-4-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is CC(C)c1nn(C2CCCCC2)c2nc(C(=O)O)cc(-c3ccc(N4CCC(F)(F)C4)nc3)c12.
What is the InChIKey of 1-cyclohexyl-4-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is JMVAAJYBFWEVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5O2/c1-15(2)22-21-18(16-8-9-20(28-13-16)31-11-10-25(26,27)14-31)12-19(24(33)34)29-23(21)32(30-22)17-6-4-3-5-7-17/h8-9,12-13,15,17H,3-7,10-11,14H2,1-2H3,(H,33,34).
What are the key properties of 1-cyclohexyl-4-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
1-cyclohexyl-4-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 469.54 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126741408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).