4-[5-fluoro-6-(1-methylpyrrol-2-yl)-3-pyridinyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide

C26H28F5N5O — CID 156502294

About 4-[5-fluoro-6-(1-methylpyrrol-2-yl)-3-pyridinyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide

4-[5-fluoro-6-(1-methylpyrrol-2-yl)-3-pyridinyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide (PubChem CID 156502294) has the molecular formula C26H28F5N5O and a molecular weight of 521.53 g/mol. Its IUPAC name is 4-[5-fluoro-6-(1-methylpyrrol-2-yl)-3-pyridinyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[5-fluoro-6-(1-methylpyrrol-2-yl)-3-pyridinyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide
• PubChem CID: 156502294
• Molecular Formula: C26H28F5N5O
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.22
• IUPAC Name: 4-[5-fluoro-6-(1-methylpyrrol-2-yl)-3-pyridinyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide
• SMILES: CNCCNC(=O)C1(c2cnc(-c3cccn3C)c(F)c2)CCN(c2ccc(C(F)(F)F)cc2F)CC1
• InChI: InChI=1S/C26H28F5N5O/c1-32-9-10-33-24(37)25(18-15-20(28)23(34-16-18)22-4-3-11-35(22)2)7-12-36(13-8-25)21-6-5-17(14-19(21)27)26(29,30)31/h3-6,11,14-16,32H,7-10,12-13H2,1-2H3,(H,33,37)
• InChIKey: RMJAFBZHQKDPLX-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-6-(1-methylpyrrol-2-yl)-3-pyridinyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide?

The IUPAC name of 4-[5-fluoro-6-(1-methylpyrrol-2-yl)-3-pyridinyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide (CID 156502294) is 4-[5-fluoro-6-(1-methylpyrrol-2-yl)-3-pyridinyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 4-[5-fluoro-6-(1-methylpyrrol-2-yl)-3-pyridinyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide?

The canonical SMILES for 4-[5-fluoro-6-(1-methylpyrrol-2-yl)-3-pyridinyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide is CNCCNC(=O)C1(c2cnc(-c3cccn3C)c(F)c2)CCN(c2ccc(C(F)(F)F)cc2F)CC1.

What is the InChIKey of 4-[5-fluoro-6-(1-methylpyrrol-2-yl)-3-pyridinyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide?

The InChIKey is RMJAFBZHQKDPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F5N5O/c1-32-9-10-33-24(37)25(18-15-20(28)23(34-16-18)22-4-3-11-35(22)2)7-12-36(13-8-25)21-6-5-17(14-19(21)27)26(29,30)31/h3-6,11,14-16,32H,7-10,12-13H2,1-2H3,(H,33,37).

What are the key properties of 4-[5-fluoro-6-(1-methylpyrrol-2-yl)-3-pyridinyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide?

4-[5-fluoro-6-(1-methylpyrrol-2-yl)-3-pyridinyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide has a molecular weight of 521.53 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-fluoro-6-(1-methylpyrrol-2-yl)-3-pyridinyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 156502294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).