1-[5-[[3-(4-fluoroanilino)pyrazole-1-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid

C21H21FN6O3 — CID 174529652

IUPAC1-[5-[[3-(4-fluoroanilino)pyrazole-1-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc(NC(=O)n3ccc(Nc4ccc(F)cc4)n3)cn2)CC1
InChIInChI=1S/C21H21FN6O3/c22-15-1-3-16(4-2-15)24-18-9-12-28(26-18)21(31)25-17-5-6-19(23-13-17)27-10-7-14(8-11-27)20(29)30/h1-6,9,12-14H,7-8,10-11H2,(H,24,26)(H,25,31)(H,29,30)
InChIKeyPKSQWPIWUGSWQH-UHFFFAOYSA-N
MW424.44 g/mol
LogP3.54
Rot. Bonds5

About 1-[5-[[3-(4-fluoroanilino)pyrazole-1-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid

1-[5-[[3-(4-fluoroanilino)pyrazole-1-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 174529652) has the molecular formula C21H21FN6O3 and a molecular weight of 424.44 g/mol. Its IUPAC name is 1-[5-[[3-(4-fluoroanilino)pyrazole-1-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[3-(4-fluoroanilino)pyrazole-1-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID174529652
Molecular FormulaC21H21FN6O3
Molecular Weight424.44 g/mol
Exact Mass424.17
IUPAC Name1-[5-[[3-(4-fluoroanilino)pyrazole-1-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc(NC(=O)n3ccc(Nc4ccc(F)cc4)n3)cn2)CC1
InChIInChI=1S/C21H21FN6O3/c22-15-1-3-16(4-2-15)24-18-9-12-28(26-18)21(31)25-17-5-6-19(23-13-17)27-10-7-14(8-11-27)20(29)30/h1-6,9,12-14H,7-8,10-11H2,(H,24,26)(H,25,31)(H,29,30)
InChIKeyPKSQWPIWUGSWQH-UHFFFAOYSA-N
XLogP3.54
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-[[5-(4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid;hydrochloride
CID 68779663
N-[6-(azepan-1-yl)-3-pyridinyl]-4-fluorobenzamide
CID 113015884
1-(5-hydroxy-2-pyridinyl)piperidine-4-carboxylic acid
CID 67234813
6-(4-carboxypiperidin-1-yl)pyridine-3-carboxylic acid
CID 71212709
1-(5-chloro-2-pyridinyl)piperidine-4-carboxylic acid
CID 16787048
3-hydroxy-N-(6-pyrrolidin-1-yl-3-pyridinyl)piperidine-1-carboxamide
CID 53499809
1-(5-acetyl-2-pyridinyl)piperidine-4-carboxylic acid
CID 66656112
N-(4-fluorophenyl)-1-(6-methylpyridazin-3-yl)piperidine-4-carboxamide
CID 121118787
N-[6-(4-benzylpiperidin-1-yl)-3-pyridinyl]cyclopropanecarboxamide
CID 113015446
1-(4-fluorophenyl)-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
CID 99874842
N-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4-(4-fluorophenyl)benzamide
CID 58866660
N-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 29132243

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[3-(4-fluoroanilino)pyrazole-1-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[[3-(4-fluoroanilino)pyrazole-1-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid (CID 174529652) is 1-[5-[[3-(4-fluoroanilino)pyrazole-1-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[[3-(4-fluoroanilino)pyrazole-1-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[[3-(4-fluoroanilino)pyrazole-1-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ccc(NC(=O)n3ccc(Nc4ccc(F)cc4)n3)cn2)CC1.
What is the InChIKey of 1-[5-[[3-(4-fluoroanilino)pyrazole-1-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is PKSQWPIWUGSWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3/c22-15-1-3-16(4-2-15)24-18-9-12-28(26-18)21(31)25-17-5-6-19(23-13-17)27-10-7-14(8-11-27)20(29)30/h1-6,9,12-14H,7-8,10-11H2,(H,24,26)(H,25,31)(H,29,30).
What are the key properties of 1-[5-[[3-(4-fluoroanilino)pyrazole-1-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[5-[[3-(4-fluoroanilino)pyrazole-1-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 424.44 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[3-(4-fluoroanilino)pyrazole-1-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 174529652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).