N-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide

C₂₆H₂₇BrF₂N₄O₂ — CID 171684799

About N-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide

N-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 171684799) has the molecular formula C₂₆H₂₇BrF₂N₄O₂ and a molecular weight of 545.43 g/mol. Its IUPAC name is N-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide
• PubChem CID: 171684799
• Molecular Formula: C₂₆H₂₇BrF₂N₄O₂
• Molecular Weight: 545.43 g/mol
• Exact Mass: 544.13
• IUPAC Name: N-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide
• SMILES: Cc1nn(C)c(C(=O)Nc2ccc(C3CCN(C(=O)CCc4cc(F)ccc4Br)CC3)cc2)c1F
• InChI: InChI=1S/C26H27BrF2N4O2/c1-16-24(29)25(32(2)31-16)26(35)30-21-7-3-17(4-8-21)18-11-13-33(14-12-18)23(34)10-5-19-15-20(28)6-9-22(19)27/h3-4,6-9,15,18H,5,10-14H2,1-2H3,(H,30,35)
• InChIKey: RPFDAQGUHOZPHA-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.43
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide?

The IUPAC name of N-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide (CID 171684799) is N-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide.

What is the SMILES notation for N-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide?

The canonical SMILES for N-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide is Cc1nn(C)c(C(=O)Nc2ccc(C3CCN(C(=O)CCc4cc(F)ccc4Br)CC3)cc2)c1F.

What is the InChIKey of N-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide?

The InChIKey is RPFDAQGUHOZPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrF2N4O2/c1-16-24(29)25(32(2)31-16)26(35)30-21-7-3-17(4-8-21)18-11-13-33(14-12-18)23(34)10-5-19-15-20(28)6-9-22(19)27/h3-4,6-9,15,18H,5,10-14H2,1-2H3,(H,30,35).

What are the key properties of N-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide?

N-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 545.43 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 171684799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171684799 — identifiers, structure, computed properties (public domain)

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