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

C27H23ClF2N6O2 — CID 126962944

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

5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(1-methylpyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide (PubChem CID 126962944) has the molecular formula C27H23ClF2N6O2 and a molecular weight of 536.97 g/mol. Its IUPAC name is 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(1-methylpyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(1-methylpyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide
• PubChem CID: 126962944
• Molecular Formula: C27H23ClF2N6O2
• Molecular Weight: 536.97 g/mol
• Exact Mass: 536.15
• IUPAC Name: 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(1-methylpyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide
• SMILES: CN1CCC(NC(=O)c2cc(NC(=O)c3cc(-c4ncccc4F)c(F)cc3Cl)n(-c3ccccc3)n2)C1
• InChI: InChI=1S/C27H23ClF2N6O2/c1-35-11-9-16(15-35)32-27(38)23-14-24(36(34-23)17-6-3-2-4-7-17)33-26(37)18-12-19(22(30)13-20(18)28)25-21(29)8-5-10-31-25/h2-8,10,12-14,16H,9,11,15H2,1H3,(H,32,38)(H,33,37)
• InChIKey: RKVXMCYRPRINPI-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• 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	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(1-methylpyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide (CID 126962944) is 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(1-methylpyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide.

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

The canonical SMILES for 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(1-methylpyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide is CN1CCC(NC(=O)c2cc(NC(=O)c3cc(-c4ncccc4F)c(F)cc3Cl)n(-c3ccccc3)n2)C1.

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

The InChIKey is RKVXMCYRPRINPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N6O2/c1-35-11-9-16(15-35)32-27(38)23-14-24(36(34-23)17-6-3-2-4-7-17)33-26(37)18-12-19(22(30)13-20(18)28)25-21(29)8-5-10-31-25/h2-8,10,12-14,16H,9,11,15H2,1H3,(H,32,38)(H,33,37).

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

5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(1-methylpyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide has a molecular weight of 536.97 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(1-methylpyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126962944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).