5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(3-fluoropiperidin-4-yl)-1-phenylpyrazole-3-carboxamide

C27H23ClF2N6O2 — CID 126962814

About 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(3-fluoropiperidin-4-yl)-1-phenylpyrazole-3-carboxamide

5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(3-fluoropiperidin-4-yl)-1-phenylpyrazole-3-carboxamide (PubChem CID 126962814) has the molecular formula C27H23ClF2N6O2 and a molecular weight of 536.97 g/mol. Its IUPAC name is 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(3-fluoropiperidin-4-yl)-1-phenylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(3-fluoropiperidin-4-yl)-1-phenylpyrazole-3-carboxamide
• PubChem CID: 126962814
• Molecular Formula: C27H23ClF2N6O2
• Molecular Weight: 536.97 g/mol
• Exact Mass: 536.15
• IUPAC Name: 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(3-fluoropiperidin-4-yl)-1-phenylpyrazole-3-carboxamide
• SMILES: O=C(NC1CCNCC1F)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1
• InChI: InChI=1S/C27H23ClF2N6O2/c28-19-9-8-16(25-20(29)7-4-11-32-25)13-18(19)26(37)34-24-14-23(35-36(24)17-5-2-1-3-6-17)27(38)33-22-10-12-31-15-21(22)30/h1-9,11,13-14,21-22,31H,10,12,15H2,(H,33,38)(H,34,37)
• InChIKey: QTCIMQSGFNGDBT-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 100.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.97
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(3-fluoropiperidin-4-yl)-1-phenylpyrazole-3-carboxamide?

The IUPAC name of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(3-fluoropiperidin-4-yl)-1-phenylpyrazole-3-carboxamide (CID 126962814) is 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(3-fluoropiperidin-4-yl)-1-phenylpyrazole-3-carboxamide.

What is the SMILES notation for 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(3-fluoropiperidin-4-yl)-1-phenylpyrazole-3-carboxamide?

The canonical SMILES for 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(3-fluoropiperidin-4-yl)-1-phenylpyrazole-3-carboxamide is O=C(NC1CCNCC1F)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1.

What is the InChIKey of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(3-fluoropiperidin-4-yl)-1-phenylpyrazole-3-carboxamide?

The InChIKey is QTCIMQSGFNGDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N6O2/c28-19-9-8-16(25-20(29)7-4-11-32-25)13-18(19)26(37)34-24-14-23(35-36(24)17-5-2-1-3-6-17)27(38)33-22-10-12-31-15-21(22)30/h1-9,11,13-14,21-22,31H,10,12,15H2,(H,33,38)(H,34,37).

What are the key properties of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(3-fluoropiperidin-4-yl)-1-phenylpyrazole-3-carboxamide?

5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(3-fluoropiperidin-4-yl)-1-phenylpyrazole-3-carboxamide has a molecular weight of 536.97 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(3-fluoropiperidin-4-yl)-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126962814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).