5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-phenylpyrazole-3-carboxamide

C27H23ClFN5O4 — CID 126962842

About 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-phenylpyrazole-3-carboxamide

5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-phenylpyrazole-3-carboxamide (PubChem CID 126962842) has the molecular formula C27H23ClFN5O4 and a molecular weight of 535.96 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-phenylpyrazole-3-carboxamide
• PubChem CID: 126962842
• Molecular Formula: C27H23ClFN5O4
• Molecular Weight: 535.96 g/mol
• Exact Mass: 535.14
• IUPAC Name: 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-phenylpyrazole-3-carboxamide
• SMILES: O=C(N[C@H]1COCC[C@@H]1O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1
• InChI: InChI=1S/C27H23ClFN5O4/c28-19-13-20(29)18(21-8-4-5-10-30-21)12-17(19)26(36)32-25-14-22(33-34(25)16-6-2-1-3-7-16)27(37)31-23-15-38-11-9-24(23)35/h1-8,10,12-14,23-24,35H,9,11,15H2,(H,31,37)(H,32,36)/t23-,24-/m0/s1
• InChIKey: ZDBCHZVRGYSTNX-ZEQRLZLVSA-N
• XLogP: 3.86
• TPSA: 118.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.96
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-phenylpyrazole-3-carboxamide?

The IUPAC name of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-phenylpyrazole-3-carboxamide (CID 126962842) is 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-phenylpyrazole-3-carboxamide.

What is the SMILES notation for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-phenylpyrazole-3-carboxamide?

The canonical SMILES for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-phenylpyrazole-3-carboxamide is O=C(N[C@H]1COCC[C@@H]1O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1.

What is the InChIKey of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-phenylpyrazole-3-carboxamide?

The InChIKey is ZDBCHZVRGYSTNX-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H23ClFN5O4/c28-19-13-20(29)18(21-8-4-5-10-30-21)12-17(19)26(36)32-25-14-22(33-34(25)16-6-2-1-3-7-16)27(37)31-23-15-38-11-9-24(23)35/h1-8,10,12-14,23-24,35H,9,11,15H2,(H,31,37)(H,32,36)/t23-,24-/m0/s1.

What are the key properties of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-phenylpyrazole-3-carboxamide?

5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 535.96 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126962842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).