cyclohexane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylic acid;[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]-piperidin-1-ylmethanone

C45H49F2N7O3 — CID 160753732

IUPACcyclohexane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylic acid;[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]-piperidin-1-ylmethanone
SMILESC1CCCCC1.O=C(O)c1cc(-c2ccccn2)nn1CCc1ccc(F)cc1.O=C(c1cc(-c2ccccn2)nn1CCc1ccc(F)cc1)N1CCCCC1
InChIInChI=1S/C22H23FN4O.C17H14FN3O2.C6H12/c23-18-9-7-17(8-10-18)11-15-27-21(22(28)26-13-4-1-5-14-26)16-20(25-27)19-6-2-3-12-24-19;18-13-6-4-12(5-7-13)8-10-21-16(17(22)23)11-15(20-21)14-3-1-2-9-19-14;1-2-4-6-5-3-1/h2-3,6-10,12,16H,1,4-5,11,13-15H2;1-7,9,11H,8,10H2,(H,22,23);1-6H2
InChIKeyRXDRMTHGGVJGAA-UHFFFAOYSA-N
MW773.93 g/mol
LogP9.32
Rot. Bonds10

About cyclohexane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylic acid;[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]-piperidin-1-ylmethanone

cyclohexane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylic acid;[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]-piperidin-1-ylmethanone (PubChem CID 160753732) has the molecular formula C45H49F2N7O3 and a molecular weight of 773.93 g/mol. Its IUPAC name is cyclohexane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylic acid;[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Namecyclohexane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylic acid;[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]-piperidin-1-ylmethanone
PubChem CID160753732
Molecular FormulaC45H49F2N7O3
Molecular Weight773.93 g/mol
Exact Mass773.39
IUPAC Namecyclohexane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylic acid;[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]-piperidin-1-ylmethanone
SMILESC1CCCCC1.O=C(O)c1cc(-c2ccccn2)nn1CCc1ccc(F)cc1.O=C(c1cc(-c2ccccn2)nn1CCc1ccc(F)cc1)N1CCCCC1
InChIInChI=1S/C22H23FN4O.C17H14FN3O2.C6H12/c23-18-9-7-17(8-10-18)11-15-27-21(22(28)26-13-4-1-5-14-26)16-20(25-27)19-6-2-3-12-24-19;18-13-6-4-12(5-7-13)8-10-21-16(17(22)23)11-15(20-21)14-3-1-2-9-19-14;1-2-4-6-5-3-1/h2-3,6-10,12,16H,1,4-5,11,13-15H2;1-7,9,11H,8,10H2,(H,22,23);1-6H2
InChIKeyRXDRMTHGGVJGAA-UHFFFAOYSA-N
XLogP9.32
TPSA119.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.93
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(pyrazolo[1,5-a]pyridine-2-carbonyl)amino]methyl]benzoic acid
CID 68287843
3-[[[(1R)-1-(2,4-difluorophenyl)propyl]-(pyrazolo[1,5-a]pyridine-2-carbonyl)amino]methyl]benzoic acid
CID 68288297
1-Methyl-5-[4-[3-(piperidine-1-carbonyl)pyrazolo[1,5-a]pyridin-5-yl]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
CID 172472330
1-Methyl-3-[4-[3-(piperidine-1-carbonyl)pyrazolo[1,5-a]pyridin-5-yl]piperidine-1-carbonyl]pyrazole-5-carboxylic acid
CID 172472335
1-[5-(5-Hydroxymethylpyridin-2-yl)-1-(pyridin-3-yl)-1H-pyrazole-3-carbonyl]-4,4-difluoropiperidine
CID 59684369
5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid
CID 67976013
5-[[4-[1-(4-Fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid
CID 67976206
1-[2-(4-Fluorophenyl)ethyl]-5-pyridin-2-ylpyrazole-3-carboxylic acid
CID 68229977
1-[2-(4-Fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylic acid
CID 68230053
6-[[[(1R)-1-(2,4-difluorophenyl)propyl]-(pyrazolo[1,5-a]pyridine-2-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 68288005
6-[[[(1R)-1-(4-fluorophenyl)propyl]-(pyrazolo[1,5-a]pyridine-2-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 68288091
3-[[1-(2,3-Difluorophenyl)ethyl-(pyrazolo[1,5-a]pyridine-2-carbonyl)amino]methyl]benzoic acid
CID 68288190

Frequently Asked Questions

What is the IUPAC name of cyclohexane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylic acid;[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]-piperidin-1-ylmethanone?
The IUPAC name of cyclohexane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylic acid;[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]-piperidin-1-ylmethanone (CID 160753732) is cyclohexane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylic acid;[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for cyclohexane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylic acid;[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]-piperidin-1-ylmethanone?
The canonical SMILES for cyclohexane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylic acid;[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]-piperidin-1-ylmethanone is C1CCCCC1.O=C(O)c1cc(-c2ccccn2)nn1CCc1ccc(F)cc1.O=C(c1cc(-c2ccccn2)nn1CCc1ccc(F)cc1)N1CCCCC1.
What is the InChIKey of cyclohexane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylic acid;[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]-piperidin-1-ylmethanone?
The InChIKey is RXDRMTHGGVJGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O.C17H14FN3O2.C6H12/c23-18-9-7-17(8-10-18)11-15-27-21(22(28)26-13-4-1-5-14-26)16-20(25-27)19-6-2-3-12-24-19;18-13-6-4-12(5-7-13)8-10-21-16(17(22)23)11-15(20-21)14-3-1-2-9-19-14;1-2-4-6-5-3-1/h2-3,6-10,12,16H,1,4-5,11,13-15H2;1-7,9,11H,8,10H2,(H,22,23);1-6H2.
What are the key properties of cyclohexane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylic acid;[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]-piperidin-1-ylmethanone?
cyclohexane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylic acid;[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]-piperidin-1-ylmethanone has a molecular weight of 773.93 g/mol, XLogP of 9.32, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carboxylic acid;[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 160753732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).