(5S)-5-(4-aminobutyl)-3-(2,5-difluorophenyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide

C28H35F3N4O — CID 11540596

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

(5S)-5-(4-aminobutyl)-3-(2,5-difluorophenyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide (PubChem CID 11540596) has the molecular formula C28H35F3N4O and a molecular weight of 500.61 g/mol. Its IUPAC name is (5S)-5-(4-aminobutyl)-3-(2,5-difluorophenyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide.

Molecular Properties

• Compound Name: (5S)-5-(4-aminobutyl)-3-(2,5-difluorophenyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
• PubChem CID: 11540596
• Molecular Formula: C28H35F3N4O
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.28
• IUPAC Name: (5S)-5-(4-aminobutyl)-3-(2,5-difluorophenyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
• SMILES: CN1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CCCCN)c2ccccc2)C(F)C1
• InChI: InChI=1S/C28H35F3N4O/c1-33-15-12-26(25(31)19-33)34(2)27(36)35-18-20(23-16-22(29)10-11-24(23)30)17-28(35,13-6-7-14-32)21-8-4-3-5-9-21/h3-5,8-11,16-17,25-26H,6-7,12-15,18-19,32H2,1-2H3/t25?,26?,28-/m0/s1
• InChIKey: KGVBURCWFSNAPD-ZRZZZMTFSA-N
• XLogP: 4.78
• TPSA: 52.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	4.78
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)-5-(4-aminobutyl)-3-(2,5-difluorophenyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?

The IUPAC name of (5S)-5-(4-aminobutyl)-3-(2,5-difluorophenyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide (CID 11540596) is (5S)-5-(4-aminobutyl)-3-(2,5-difluorophenyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide.

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

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

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

The InChIKey is KGVBURCWFSNAPD-ZRZZZMTFSA-N. The full InChI is InChI=1S/C28H35F3N4O/c1-33-15-12-26(25(31)19-33)34(2)27(36)35-18-20(23-16-22(29)10-11-24(23)30)17-28(35,13-6-7-14-32)21-8-4-3-5-9-21/h3-5,8-11,16-17,25-26H,6-7,12-15,18-19,32H2,1-2H3/t25?,26?,28-/m0/s1.

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

(5S)-5-(4-aminobutyl)-3-(2,5-difluorophenyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide has a molecular weight of 500.61 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(4-aminobutyl)-3-(2,5-difluorophenyl)-N-(3-fluoro-1-methylpiperidin-4-yl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 11540596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).