1-[4-[(1-methylpiperidin-3-yl)carbamoyl]-6-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid

C24H24F3N5O4 — CID 178093555

IUPAC1-[4-[(1-methylpiperidin-3-yl)carbamoyl]-6-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESCN1CCCC(NC(=O)c2cc(-c3ccc(OCC(F)(F)F)cc3)nc(-n3cc(C(=O)O)cn3)c2)C1
InChIInChI=1S/C24H24F3N5O4/c1-31-8-2-3-18(13-31)29-22(33)16-9-20(15-4-6-19(7-5-15)36-14-24(25,26)27)30-21(10-16)32-12-17(11-28-32)23(34)35/h4-7,9-12,18H,2-3,8,13-14H2,1H3,(H,29,33)(H,34,35)
InChIKeyJTVAHIJCFOBTOG-UHFFFAOYSA-N
MW503.48 g/mol
LogP3.40
Rot. Bonds7

About 1-[4-[(1-methylpiperidin-3-yl)carbamoyl]-6-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid

1-[4-[(1-methylpiperidin-3-yl)carbamoyl]-6-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 178093555) has the molecular formula C24H24F3N5O4 and a molecular weight of 503.48 g/mol. Its IUPAC name is 1-[4-[(1-methylpiperidin-3-yl)carbamoyl]-6-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(1-methylpiperidin-3-yl)carbamoyl]-6-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
PubChem CID178093555
Molecular FormulaC24H24F3N5O4
Molecular Weight503.48 g/mol
Exact Mass503.18
IUPAC Name1-[4-[(1-methylpiperidin-3-yl)carbamoyl]-6-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESCN1CCCC(NC(=O)c2cc(-c3ccc(OCC(F)(F)F)cc3)nc(-n3cc(C(=O)O)cn3)c2)C1
InChIInChI=1S/C24H24F3N5O4/c1-31-8-2-3-18(13-31)29-22(33)16-9-20(15-4-6-19(7-5-15)36-14-24(25,26)27)30-21(10-16)32-12-17(11-28-32)23(34)35/h4-7,9-12,18H,2-3,8,13-14H2,1H3,(H,29,33)(H,34,35)
InChIKeyJTVAHIJCFOBTOG-UHFFFAOYSA-N
XLogP3.40
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.48
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[[(3S)-1-methylpiperidin-3-yl]carbamoyl]-6-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
CID 178093572
2-(4-methylimidazol-1-yl)-N-(1-methylpiperidin-3-yl)-6-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine-4-carboxamide
CID 178093355
2-(6-amino-3-pyridinyl)-N-[(3R)-1-methylpiperidin-3-yl]-6-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine-4-carboxamide
CID 178093419
2-chloro-N-(1-methylpiperidin-3-yl)-6-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine-4-carboxamide;ethane
CID 178093408
2-chloro-6-(4-ethoxyphenyl)-3-fluoro-N-[(3S)-1-methylpiperidin-3-yl]pyridine-4-carboxamide
CID 178093607
2-[(Z)-1-amino-3-methyliminobut-1-en-2-yl]-N-(1-methylpiperidin-3-yl)-4-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2-dihydropyrimidine-6-carboxamide;ethane
CID 178093475
[2-amino-5-[(1-methylpiperidin-3-yl)carbamoyl]phenyl] carbamate
CID 150279764
1-methyl-N-[1-(2-phenoxyethyl)piperidin-3-yl]pyrazole-4-carboxamide
CID 171995331
4-ethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide
CID 91887879
3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]propanamide
CID 52532296
N-(1-methylpiperidin-3-yl)-1H-indazole-6-carboxamide
CID 55133135
2-(4-acetylphenyl)-N-[(3S)-1-methylpiperidin-3-yl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 170717518

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-methylpiperidin-3-yl)carbamoyl]-6-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-[(1-methylpiperidin-3-yl)carbamoyl]-6-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid (CID 178093555) is 1-[4-[(1-methylpiperidin-3-yl)carbamoyl]-6-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-[(1-methylpiperidin-3-yl)carbamoyl]-6-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-[(1-methylpiperidin-3-yl)carbamoyl]-6-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid is CN1CCCC(NC(=O)c2cc(-c3ccc(OCC(F)(F)F)cc3)nc(-n3cc(C(=O)O)cn3)c2)C1.
What is the InChIKey of 1-[4-[(1-methylpiperidin-3-yl)carbamoyl]-6-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?
The InChIKey is JTVAHIJCFOBTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O4/c1-31-8-2-3-18(13-31)29-22(33)16-9-20(15-4-6-19(7-5-15)36-14-24(25,26)27)30-21(10-16)32-12-17(11-28-32)23(34)35/h4-7,9-12,18H,2-3,8,13-14H2,1H3,(H,29,33)(H,34,35).
What are the key properties of 1-[4-[(1-methylpiperidin-3-yl)carbamoyl]-6-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?
1-[4-[(1-methylpiperidin-3-yl)carbamoyl]-6-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 503.48 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-methylpiperidin-3-yl)carbamoyl]-6-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 178093555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).