2-chloro-5-(3-fluoro-2-pyridinyl)-N-[3-[2-(5-methyl-1H-pyrazol-4-yl)acetyl]-1-phenylpyrazol-5-yl]benzamide

C27H20ClFN6O2 — CID 159479336

About 2-chloro-5-(3-fluoro-2-pyridinyl)-N-[3-[2-(5-methyl-1H-pyrazol-4-yl)acetyl]-1-phenylpyrazol-5-yl]benzamide

2-chloro-5-(3-fluoro-2-pyridinyl)-N-[3-[2-(5-methyl-1H-pyrazol-4-yl)acetyl]-1-phenylpyrazol-5-yl]benzamide (PubChem CID 159479336) has the molecular formula C27H20ClFN6O2 and a molecular weight of 514.95 g/mol. Its IUPAC name is 2-chloro-5-(3-fluoro-2-pyridinyl)-N-[3-[2-(5-methyl-1H-pyrazol-4-yl)acetyl]-1-phenylpyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-(3-fluoro-2-pyridinyl)-N-[3-[2-(5-methyl-1H-pyrazol-4-yl)acetyl]-1-phenylpyrazol-5-yl]benzamide
• PubChem CID: 159479336
• Molecular Formula: C27H20ClFN6O2
• Molecular Weight: 514.95 g/mol
• Exact Mass: 514.13
• IUPAC Name: 2-chloro-5-(3-fluoro-2-pyridinyl)-N-[3-[2-(5-methyl-1H-pyrazol-4-yl)acetyl]-1-phenylpyrazol-5-yl]benzamide
• SMILES: Cc1[nH]ncc1CC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1
• InChI: InChI=1S/C27H20ClFN6O2/c1-16-18(15-31-33-16)13-24(36)23-14-25(35(34-23)19-6-3-2-4-7-19)32-27(37)20-12-17(9-10-21(20)28)26-22(29)8-5-11-30-26/h2-12,14-15H,13H2,1H3,(H,31,33)(H,32,37)
• InChIKey: LWUMOEONSBLUIA-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.95
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3-fluoro-2-pyridinyl)-N-[3-[2-(5-methyl-1H-pyrazol-4-yl)acetyl]-1-phenylpyrazol-5-yl]benzamide?

The IUPAC name of 2-chloro-5-(3-fluoro-2-pyridinyl)-N-[3-[2-(5-methyl-1H-pyrazol-4-yl)acetyl]-1-phenylpyrazol-5-yl]benzamide (CID 159479336) is 2-chloro-5-(3-fluoro-2-pyridinyl)-N-[3-[2-(5-methyl-1H-pyrazol-4-yl)acetyl]-1-phenylpyrazol-5-yl]benzamide.

What is the SMILES notation for 2-chloro-5-(3-fluoro-2-pyridinyl)-N-[3-[2-(5-methyl-1H-pyrazol-4-yl)acetyl]-1-phenylpyrazol-5-yl]benzamide?

The canonical SMILES for 2-chloro-5-(3-fluoro-2-pyridinyl)-N-[3-[2-(5-methyl-1H-pyrazol-4-yl)acetyl]-1-phenylpyrazol-5-yl]benzamide is Cc1[nH]ncc1CC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1.

What is the InChIKey of 2-chloro-5-(3-fluoro-2-pyridinyl)-N-[3-[2-(5-methyl-1H-pyrazol-4-yl)acetyl]-1-phenylpyrazol-5-yl]benzamide?

The InChIKey is LWUMOEONSBLUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN6O2/c1-16-18(15-31-33-16)13-24(36)23-14-25(35(34-23)19-6-3-2-4-7-19)32-27(37)20-12-17(9-10-21(20)28)26-22(29)8-5-11-30-26/h2-12,14-15H,13H2,1H3,(H,31,33)(H,32,37).

What are the key properties of 2-chloro-5-(3-fluoro-2-pyridinyl)-N-[3-[2-(5-methyl-1H-pyrazol-4-yl)acetyl]-1-phenylpyrazol-5-yl]benzamide?

2-chloro-5-(3-fluoro-2-pyridinyl)-N-[3-[2-(5-methyl-1H-pyrazol-4-yl)acetyl]-1-phenylpyrazol-5-yl]benzamide has a molecular weight of 514.95 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-(3-fluoro-2-pyridinyl)-N-[3-[2-(5-methyl-1H-pyrazol-4-yl)acetyl]-1-phenylpyrazol-5-yl]benzamide is sourced from PubChem (CID 159479336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).