3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid

C24H26F2N4O2 — CID 158430999

IUPAC3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid
SMILESCc1c(-c2ccccc2)nn(CCN2CCC(F)(F)CC2)c1Cc1cnccc1C(=O)O
InChIInChI=1S/C24H26F2N4O2/c1-17-21(15-19-16-27-10-7-20(19)23(31)32)30(28-22(17)18-5-3-2-4-6-18)14-13-29-11-8-24(25,26)9-12-29/h2-7,10,16H,8-9,11-15H2,1H3,(H,31,32)
InChIKeyHBQPMTMLZXLELN-UHFFFAOYSA-N
MW440.49 g/mol
LogP4.27
Rot. Bonds7

About 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid

3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid (PubChem CID 158430999) has the molecular formula C24H26F2N4O2 and a molecular weight of 440.49 g/mol. Its IUPAC name is 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid
PubChem CID158430999
Molecular FormulaC24H26F2N4O2
Molecular Weight440.49 g/mol
Exact Mass440.20
IUPAC Name3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid
SMILESCc1c(-c2ccccc2)nn(CCN2CCC(F)(F)CC2)c1Cc1cnccc1C(=O)O
InChIInChI=1S/C24H26F2N4O2/c1-17-21(15-19-16-27-10-7-20(19)23(31)32)30(28-22(17)18-5-3-2-4-6-18)14-13-29-11-8-24(25,26)9-12-29/h2-7,10,16H,8-9,11-15H2,1H3,(H,31,32)
InChIKeyHBQPMTMLZXLELN-UHFFFAOYSA-N
XLogP4.27
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2'-Bipyridine-4-Carboxylic Acid
CID 9942424
2-[(5-Methyl-1H-pyrazol-1-yl)methyl]-4-quinolinecarboxylic acid
CID 6485411
2-(1-ethyl-1H-pyrazol-4-yl)quinoline-4-carboxylic acid
CID 6485380
1-phenyl-3-(pyridin-3-yl)-1H-pyrazole-4-carboxylic acid
CID 752171
1-benzyl-3-(pyridin-3-yl)-1H-pyrazole-4-carboxylic acid
CID 2497643
4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoic acid
CID 45487437
6-[[2-Phenyl-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
CID 60151152
6-[(6-Methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151153
3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(pyrazolo[1,5-a]pyridine-2-carbonyl)amino]methyl]benzoic acid
CID 68287843
3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(pyrazolo[1,5-a]pyridine-2-carbonyl)amino]methyl]benzoic acid
CID 68287853
3-[[[(1R)-1-(2,4-difluorophenyl)propyl]-(pyrazolo[1,5-a]pyridine-2-carbonyl)amino]methyl]benzoic acid
CID 68288297
6-[[2-Phenyl-6-(propen-2-yl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
CID 86704838

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid (CID 158430999) is 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid is Cc1c(-c2ccccc2)nn(CCN2CCC(F)(F)CC2)c1Cc1cnccc1C(=O)O.
What is the InChIKey of 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid?
The InChIKey is HBQPMTMLZXLELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O2/c1-17-21(15-19-16-27-10-7-20(19)23(31)32)30(28-22(17)18-5-3-2-4-6-18)14-13-29-11-8-24(25,26)9-12-29/h2-7,10,16H,8-9,11-15H2,1H3,(H,31,32).
What are the key properties of 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid?
3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid has a molecular weight of 440.49 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-methyl-3-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 158430999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).