5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1-phenylpyrazole-3-carboxamide

C30H28ClFN6O2 — CID 126963245

About 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1-phenylpyrazole-3-carboxamide

5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1-phenylpyrazole-3-carboxamide (PubChem CID 126963245) has the molecular formula C30H28ClFN6O2 and a molecular weight of 559.05 g/mol. Its IUPAC name is 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1-phenylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1-phenylpyrazole-3-carboxamide
• PubChem CID: 126963245
• Molecular Formula: C30H28ClFN6O2
• Molecular Weight: 559.05 g/mol
• Exact Mass: 558.19
• IUPAC Name: 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1-phenylpyrazole-3-carboxamide
• SMILES: CN1C2CCC1CC(NC(=O)c1cc(NC(=O)c3cc(-c4ncccc4F)ccc3Cl)n(-c3ccccc3)n1)C2
• InChI: InChI=1S/C30H28ClFN6O2/c1-37-21-10-11-22(37)16-19(15-21)34-30(40)26-17-27(38(36-26)20-6-3-2-4-7-20)35-29(39)23-14-18(9-12-24(23)31)28-25(32)8-5-13-33-28/h2-9,12-14,17,19,21-22H,10-11,15-16H2,1H3,(H,34,40)(H,35,39)
• InChIKey: WEONPIZQHIHBNJ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.05
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
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-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1-phenylpyrazole-3-carboxamide?

The IUPAC name of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1-phenylpyrazole-3-carboxamide (CID 126963245) is 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1-phenylpyrazole-3-carboxamide.

What is the SMILES notation for 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1-phenylpyrazole-3-carboxamide?

The canonical SMILES for 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1-phenylpyrazole-3-carboxamide is CN1C2CCC1CC(NC(=O)c1cc(NC(=O)c3cc(-c4ncccc4F)ccc3Cl)n(-c3ccccc3)n1)C2.

What is the InChIKey of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1-phenylpyrazole-3-carboxamide?

The InChIKey is WEONPIZQHIHBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN6O2/c1-37-21-10-11-22(37)16-19(15-21)34-30(40)26-17-27(38(36-26)20-6-3-2-4-7-20)35-29(39)23-14-18(9-12-24(23)31)28-25(32)8-5-13-33-28/h2-9,12-14,17,19,21-22H,10-11,15-16H2,1H3,(H,34,40)(H,35,39).

What are the key properties of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1-phenylpyrazole-3-carboxamide?

5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1-phenylpyrazole-3-carboxamide has a molecular weight of 559.05 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 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-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126963245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).