(5S)-3-(2,5-difluorophenyl)-N-(6-fluoro-1-methylazepan-4-yl)-5-(4-hydroxybutyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide

C29H36F3N3O2 — CID 11283718

About (5S)-3-(2,5-difluorophenyl)-N-(6-fluoro-1-methylazepan-4-yl)-5-(4-hydroxybutyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide

(5S)-3-(2,5-difluorophenyl)-N-(6-fluoro-1-methylazepan-4-yl)-5-(4-hydroxybutyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide (PubChem CID 11283718) has the molecular formula C29H36F3N3O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is (5S)-3-(2,5-difluorophenyl)-N-(6-fluoro-1-methylazepan-4-yl)-5-(4-hydroxybutyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide.

Molecular Properties

• Compound Name: (5S)-3-(2,5-difluorophenyl)-N-(6-fluoro-1-methylazepan-4-yl)-5-(4-hydroxybutyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
• PubChem CID: 11283718
• Molecular Formula: C29H36F3N3O2
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.28
• IUPAC Name: (5S)-3-(2,5-difluorophenyl)-N-(6-fluoro-1-methylazepan-4-yl)-5-(4-hydroxybutyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
• SMILES: CN1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CCCCO)c2ccccc2)CC(F)C1
• InChI: InChI=1S/C29H36F3N3O2/c1-33-14-12-25(16-24(31)20-33)34(2)28(37)35-19-21(26-17-23(30)10-11-27(26)32)18-29(35,13-6-7-15-36)22-8-4-3-5-9-22/h3-5,8-11,17-18,24-25,36H,6-7,12-16,19-20H2,1-2H3/t24?,25?,29-/m0/s1
• InChIKey: SGCHNSHDTFWFMS-CHMOGPKOSA-N
• XLogP: 5.21
• TPSA: 47.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2,5-difluorophenyl)-N-(6-fluoro-1-methylazepan-4-yl)-5-(4-hydroxybutyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?

The IUPAC name of (5S)-3-(2,5-difluorophenyl)-N-(6-fluoro-1-methylazepan-4-yl)-5-(4-hydroxybutyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide (CID 11283718) is (5S)-3-(2,5-difluorophenyl)-N-(6-fluoro-1-methylazepan-4-yl)-5-(4-hydroxybutyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide.

What is the SMILES notation for (5S)-3-(2,5-difluorophenyl)-N-(6-fluoro-1-methylazepan-4-yl)-5-(4-hydroxybutyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?

The canonical SMILES for (5S)-3-(2,5-difluorophenyl)-N-(6-fluoro-1-methylazepan-4-yl)-5-(4-hydroxybutyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide is CN1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CCCCO)c2ccccc2)CC(F)C1.

What is the InChIKey of (5S)-3-(2,5-difluorophenyl)-N-(6-fluoro-1-methylazepan-4-yl)-5-(4-hydroxybutyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?

The InChIKey is SGCHNSHDTFWFMS-CHMOGPKOSA-N. The full InChI is InChI=1S/C29H36F3N3O2/c1-33-14-12-25(16-24(31)20-33)34(2)28(37)35-19-21(26-17-23(30)10-11-27(26)32)18-29(35,13-6-7-15-36)22-8-4-3-5-9-22/h3-5,8-11,17-18,24-25,36H,6-7,12-16,19-20H2,1-2H3/t24?,25?,29-/m0/s1.

What are the key properties of (5S)-3-(2,5-difluorophenyl)-N-(6-fluoro-1-methylazepan-4-yl)-5-(4-hydroxybutyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?

(5S)-3-(2,5-difluorophenyl)-N-(6-fluoro-1-methylazepan-4-yl)-5-(4-hydroxybutyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide has a molecular weight of 515.62 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-(2,5-difluorophenyl)-N-(6-fluoro-1-methylazepan-4-yl)-5-(4-hydroxybutyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 11283718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).