4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyridine-2-carboxylic acid

C15H15F3N4O3 — CID 120551932

IUPAC4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyridine-2-carboxylic acid
SMILESCc1nn(C)c(C)c1C(NC(=O)c1ccnc(C(=O)O)c1)C(F)(F)F
InChIInChI=1S/C15H15F3N4O3/c1-7-11(8(2)22(3)21-7)12(15(16,17)18)20-13(23)9-4-5-19-10(6-9)14(24)25/h4-6,12H,1-3H3,(H,20,23)(H,24,25)
InChIKeyWKMIRMCUWZXOMT-UHFFFAOYSA-N
MW356.30 g/mol
LogP2.16
Rot. Bonds4

About 4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyridine-2-carboxylic acid

4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyridine-2-carboxylic acid (PubChem CID 120551932) has the molecular formula C15H15F3N4O3 and a molecular weight of 356.30 g/mol. Its IUPAC name is 4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyridine-2-carboxylic acid
PubChem CID120551932
Molecular FormulaC15H15F3N4O3
Molecular Weight356.30 g/mol
Exact Mass356.11
IUPAC Name4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyridine-2-carboxylic acid
SMILESCc1nn(C)c(C)c1C(NC(=O)c1ccnc(C(=O)O)c1)C(F)(F)F
InChIInChI=1S/C15H15F3N4O3/c1-7-11(8(2)22(3)21-7)12(15(16,17)18)20-13(23)9-4-5-19-10(6-9)14(24)25/h4-6,12H,1-3H3,(H,20,23)(H,24,25)
InChIKeyWKMIRMCUWZXOMT-UHFFFAOYSA-N
XLogP2.16
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

5-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]furan-3-carboxylic acid
CID 120551926
1-(4-fluoro-3-methylphenyl)-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 97068175
4-(1-phenylethylcarbamoyl)pyridine-2-carboxylic acid
CID 115730036
4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]pyridine-2-carboxylic acid
CID 115730315
2-methyl-3-[methyl-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]amino]propanoic acid
CID 122088664
4-(2-methylpentan-3-ylcarbamoyl)pyridine-2-carboxylic acid
CID 113263127
1-[2-(4-methylpiperazin-1-yl)phenyl]-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 97001637
4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pyridine-2-carboxylic acid
CID 79241762
4-[1-(5-methyl-1,3-oxazol-2-yl)ethylcarbamoyl]pyridine-2-carboxylic acid
CID 106389570
hydrazine;pyridine-2,4-dicarboxylic acid
CID 71369189
2-N,4-N-di(propan-2-yl)pyridine-2,4-dicarboxamide
CID 109078008
4-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyridine-2-carboxylic acid
CID 115730415

Frequently Asked Questions

What is the IUPAC name of 4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyridine-2-carboxylic acid (CID 120551932) is 4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyridine-2-carboxylic acid is Cc1nn(C)c(C)c1C(NC(=O)c1ccnc(C(=O)O)c1)C(F)(F)F.
What is the InChIKey of 4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyridine-2-carboxylic acid?
The InChIKey is WKMIRMCUWZXOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O3/c1-7-11(8(2)22(3)21-7)12(15(16,17)18)20-13(23)9-4-5-19-10(6-9)14(24)25/h4-6,12H,1-3H3,(H,20,23)(H,24,25).
What are the key properties of 4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyridine-2-carboxylic acid?
4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyridine-2-carboxylic acid has a molecular weight of 356.30 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 120551932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).