5-[[1-(oxan-2-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid

C22H19F3N6O5 — CID 154998920

IUPAC5-[[1-(oxan-2-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(C(=O)Nc2cn(C3CCCCO3)nc2C(=O)Nc2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C22H19F3N6O5/c23-22(24,25)16-5-4-14(10-27-16)28-20(33)18-15(11-31(30-18)17-3-1-2-6-36-17)29-19(32)12-7-13(21(34)35)9-26-8-12/h4-5,7-11,17H,1-3,6H2,(H,28,33)(H,29,32)(H,34,35)
InChIKeyBEOJHUZHGDLQEZ-UHFFFAOYSA-N
MW504.43 g/mol
LogP3.59
Rot. Bonds6

About 5-[[1-(oxan-2-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid

5-[[1-(oxan-2-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid (PubChem CID 154998920) has the molecular formula C22H19F3N6O5 and a molecular weight of 504.43 g/mol. Its IUPAC name is 5-[[1-(oxan-2-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(oxan-2-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid
PubChem CID154998920
Molecular FormulaC22H19F3N6O5
Molecular Weight504.43 g/mol
Exact Mass504.14
IUPAC Name5-[[1-(oxan-2-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(C(=O)Nc2cn(C3CCCCO3)nc2C(=O)Nc2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C22H19F3N6O5/c23-22(24,25)16-5-4-14(10-27-16)28-20(33)18-15(11-31(30-18)17-3-1-2-6-36-17)29-19(32)12-7-13(21(34)35)9-26-8-12/h4-5,7-11,17H,1-3,6H2,(H,28,33)(H,29,32)(H,34,35)
InChIKeyBEOJHUZHGDLQEZ-UHFFFAOYSA-N
XLogP3.59
TPSA148.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.43
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[[1-(oxan-2-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

5-(5-fluoro-3-pyridinyl)-1-(oxan-2-yl)-N-[6-(trifluoromethyl)-3-pyridinyl]indazole-3-carboxamide
CID 86679699
methyl 1-(oxan-2-yl)-4-(pyridine-3-carbonylamino)pyrazole-3-carboxylate
CID 154998706
N-(2-cyanoethyl)-1-(oxan-2-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]pyrazole-3-carboxamide
CID 68985132
N-[6-(trifluoromethyl)-3-pyridinyl]pyrido[2,3-b]pyrazine-7-carboxamide
CID 166212260
2-(3-methylimidazol-4-yl)-6-(oxan-4-yl)-N-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide
CID 166481504
N-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1-carboxamide
CID 115778116
N-[1-(oxan-2-yl)-3-(2-pyridin-2-ylsulfanylethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide
CID 68986941
N-(2-cyanoethyl)-4-[(4-methoxybenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxamide
CID 68988425
5-[(2-cyclopentyloxy-4-fluorophenyl)carbamoyl]pyridine-3-carboxylic acid
CID 146137008
3-N-(oxolan-2-ylmethyl)-5-N-[4-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
CID 109103988
5-N-cyclohexyl-3-N-phenylpyridine-3,5-dicarboxamide
CID 109103063
N-[6-(trifluoromethyl)-3-pyridinyl]cyclopropanecarboxamide
CID 82707218

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(oxan-2-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[[1-(oxan-2-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid (CID 154998920) is 5-[[1-(oxan-2-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[1-(oxan-2-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[1-(oxan-2-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid is O=C(O)c1cncc(C(=O)Nc2cn(C3CCCCO3)nc2C(=O)Nc2ccc(C(F)(F)F)nc2)c1.
What is the InChIKey of 5-[[1-(oxan-2-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is BEOJHUZHGDLQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O5/c23-22(24,25)16-5-4-14(10-27-16)28-20(33)18-15(11-31(30-18)17-3-1-2-6-36-17)29-19(32)12-7-13(21(34)35)9-26-8-12/h4-5,7-11,17H,1-3,6H2,(H,28,33)(H,29,32)(H,34,35).
What are the key properties of 5-[[1-(oxan-2-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid?
5-[[1-(oxan-2-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 504.43 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(oxan-2-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]pyrazol-4-yl]carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 154998920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).