2-chloro-5-(3-fluoro-2-pyridinyl)-N-[1-phenyl-3-[3-(4H-pyrazol-3-yl)propanoyl]pyrazol-5-yl]benzamide

C27H20ClFN6O2 — CID 158294951

About 2-chloro-5-(3-fluoro-2-pyridinyl)-N-[1-phenyl-3-[3-(4H-pyrazol-3-yl)propanoyl]pyrazol-5-yl]benzamide

2-chloro-5-(3-fluoro-2-pyridinyl)-N-[1-phenyl-3-[3-(4H-pyrazol-3-yl)propanoyl]pyrazol-5-yl]benzamide (PubChem CID 158294951) 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-[1-phenyl-3-[3-(4H-pyrazol-3-yl)propanoyl]pyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-(3-fluoro-2-pyridinyl)-N-[1-phenyl-3-[3-(4H-pyrazol-3-yl)propanoyl]pyrazol-5-yl]benzamide
• PubChem CID: 158294951
• Molecular Formula: C27H20ClFN6O2
• Molecular Weight: 514.95 g/mol
• Exact Mass: 514.13
• IUPAC Name: 2-chloro-5-(3-fluoro-2-pyridinyl)-N-[1-phenyl-3-[3-(4H-pyrazol-3-yl)propanoyl]pyrazol-5-yl]benzamide
• SMILES: O=C(CCC1=NN=CC1)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1
• InChI: InChI=1S/C27H20ClFN6O2/c28-21-10-8-17(26-22(29)7-4-13-30-26)15-20(21)27(37)32-25-16-23(24(36)11-9-18-12-14-31-33-18)34-35(25)19-5-2-1-3-6-19/h1-8,10,13-16H,9,11-12H2,(H,32,37)
• InChIKey: GLULUNJVGUCQDV-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 101.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.95
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-chloro-5-(3-fluoro-2-pyridinyl)-N-[1-phenyl-3-[3-(4H-pyrazol-3-yl)propanoyl]pyrazol-5-yl]benzamide (CID 158294951) is 2-chloro-5-(3-fluoro-2-pyridinyl)-N-[1-phenyl-3-[3-(4H-pyrazol-3-yl)propanoyl]pyrazol-5-yl]benzamide.

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

The canonical SMILES for 2-chloro-5-(3-fluoro-2-pyridinyl)-N-[1-phenyl-3-[3-(4H-pyrazol-3-yl)propanoyl]pyrazol-5-yl]benzamide is O=C(CCC1=NN=CC1)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1.

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

The InChIKey is GLULUNJVGUCQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN6O2/c28-21-10-8-17(26-22(29)7-4-13-30-26)15-20(21)27(37)32-25-16-23(24(36)11-9-18-12-14-31-33-18)34-35(25)19-5-2-1-3-6-19/h1-8,10,13-16H,9,11-12H2,(H,32,37).

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

2-chloro-5-(3-fluoro-2-pyridinyl)-N-[1-phenyl-3-[3-(4H-pyrazol-3-yl)propanoyl]pyrazol-5-yl]benzamide has a molecular weight of 514.95 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-(3-fluoro-2-pyridinyl)-N-[1-phenyl-3-[3-(4H-pyrazol-3-yl)propanoyl]pyrazol-5-yl]benzamide is sourced from PubChem (CID 158294951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).