(3S)-3-[[1-(2-fluorophenyl)-5-(pyridin-2-ylmethoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

C26H23FN4O4 — CID 90094194

IUPAC(3S)-3-[[1-(2-fluorophenyl)-5-(pyridin-2-ylmethoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(OCc2ccccn2)n(-c2ccccc2F)n1
InChIInChI=1S/C26H23FN4O4/c1-17-8-2-3-10-19(17)21(15-25(32)33)29-26(34)22-14-24(35-16-18-9-6-7-13-28-18)31(30-22)23-12-5-4-11-20(23)27/h2-14,21H,15-16H2,1H3,(H,29,34)(H,32,33)/t21-/m0/s1
InChIKeyXUMZLUTVUCFLPQ-NRFANRHFSA-N
MW474.49 g/mol
LogP4.24
Rot. Bonds9

About (3S)-3-[[1-(2-fluorophenyl)-5-(pyridin-2-ylmethoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

(3S)-3-[[1-(2-fluorophenyl)-5-(pyridin-2-ylmethoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 90094194) has the molecular formula C26H23FN4O4 and a molecular weight of 474.49 g/mol. Its IUPAC name is (3S)-3-[[1-(2-fluorophenyl)-5-(pyridin-2-ylmethoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-(2-fluorophenyl)-5-(pyridin-2-ylmethoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
PubChem CID90094194
Molecular FormulaC26H23FN4O4
Molecular Weight474.49 g/mol
Exact Mass474.17
IUPAC Name(3S)-3-[[1-(2-fluorophenyl)-5-(pyridin-2-ylmethoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(OCc2ccccn2)n(-c2ccccc2F)n1
InChIInChI=1S/C26H23FN4O4/c1-17-8-2-3-10-19(17)21(15-25(32)33)29-26(34)22-14-24(35-16-18-9-6-7-13-28-18)31(30-22)23-12-5-4-11-20(23)27/h2-14,21H,15-16H2,1H3,(H,29,34)(H,32,33)/t21-/m0/s1
InChIKeyXUMZLUTVUCFLPQ-NRFANRHFSA-N
XLogP4.24
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(2-fluorophenyl)-5-(pyridin-2-ylmethoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[1-(2-fluorophenyl)-5-(pyridin-2-ylmethoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (CID 90094194) is (3S)-3-[[1-(2-fluorophenyl)-5-(pyridin-2-ylmethoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[1-(2-fluorophenyl)-5-(pyridin-2-ylmethoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[1-(2-fluorophenyl)-5-(pyridin-2-ylmethoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(OCc2ccccn2)n(-c2ccccc2F)n1.
What is the InChIKey of (3S)-3-[[1-(2-fluorophenyl)-5-(pyridin-2-ylmethoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is XUMZLUTVUCFLPQ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H23FN4O4/c1-17-8-2-3-10-19(17)21(15-25(32)33)29-26(34)22-14-24(35-16-18-9-6-7-13-28-18)31(30-22)23-12-5-4-11-20(23)27/h2-14,21H,15-16H2,1H3,(H,29,34)(H,32,33)/t21-/m0/s1.
What are the key properties of (3S)-3-[[1-(2-fluorophenyl)-5-(pyridin-2-ylmethoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
(3S)-3-[[1-(2-fluorophenyl)-5-(pyridin-2-ylmethoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 474.49 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-(2-fluorophenyl)-5-(pyridin-2-ylmethoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 90094194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).