N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-[(E)-2-methoxyethenyl]-4-[(E)-2-phenylmethoxyethenyl]-1H-pyrrol-3-yl]acetamide

C38H35F2N3O4 — CID 118357841

About N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-[(E)-2-methoxyethenyl]-4-[(E)-2-phenylmethoxyethenyl]-1H-pyrrol-3-yl]acetamide

N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-[(E)-2-methoxyethenyl]-4-[(E)-2-phenylmethoxyethenyl]-1H-pyrrol-3-yl]acetamide (PubChem CID 118357841) has the molecular formula C38H35F2N3O4 and a molecular weight of 635.71 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-[(E)-2-methoxyethenyl]-4-[(E)-2-phenylmethoxyethenyl]-1H-pyrrol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-[(E)-2-methoxyethenyl]-4-[(E)-2-phenylmethoxyethenyl]-1H-pyrrol-3-yl]acetamide
• PubChem CID: 118357841
• Molecular Formula: C38H35F2N3O4
• Molecular Weight: 635.71 g/mol
• Exact Mass: 635.26
• IUPAC Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-[(E)-2-methoxyethenyl]-4-[(E)-2-phenylmethoxyethenyl]-1H-pyrrol-3-yl]acetamide
• SMILES: CO/C=C/c1[nH]cc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(OC)cc2)c1/C=C/OCc1ccccc1
• InChI: InChI=1S/C38H35F2N3O4/c1-45-17-15-35-33(14-18-47-25-26-7-4-3-5-8-26)29(24-42-35)22-37(44)43-36(21-27-19-30(39)23-31(40)20-27)38-34(9-6-16-41-38)28-10-12-32(46-2)13-11-28/h3-20,23-24,36,42H,21-22,25H2,1-2H3,(H,43,44)/b17-15+,18-14+/t36-/m0/s1
• InChIKey: NOZDMUCXMHHALV-HUGAYWEGSA-N
• XLogP: 7.81
• TPSA: 85.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.71
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-[(E)-2-methoxyethenyl]-4-[(E)-2-phenylmethoxyethenyl]-1H-pyrrol-3-yl]acetamide?

The IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-[(E)-2-methoxyethenyl]-4-[(E)-2-phenylmethoxyethenyl]-1H-pyrrol-3-yl]acetamide (CID 118357841) is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-[(E)-2-methoxyethenyl]-4-[(E)-2-phenylmethoxyethenyl]-1H-pyrrol-3-yl]acetamide.

What is the SMILES notation for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-[(E)-2-methoxyethenyl]-4-[(E)-2-phenylmethoxyethenyl]-1H-pyrrol-3-yl]acetamide?

The canonical SMILES for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-[(E)-2-methoxyethenyl]-4-[(E)-2-phenylmethoxyethenyl]-1H-pyrrol-3-yl]acetamide is CO/C=C/c1[nH]cc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(OC)cc2)c1/C=C/OCc1ccccc1.

What is the InChIKey of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-[(E)-2-methoxyethenyl]-4-[(E)-2-phenylmethoxyethenyl]-1H-pyrrol-3-yl]acetamide?

The InChIKey is NOZDMUCXMHHALV-HUGAYWEGSA-N. The full InChI is InChI=1S/C38H35F2N3O4/c1-45-17-15-35-33(14-18-47-25-26-7-4-3-5-8-26)29(24-42-35)22-37(44)43-36(21-27-19-30(39)23-31(40)20-27)38-34(9-6-16-41-38)28-10-12-32(46-2)13-11-28/h3-20,23-24,36,42H,21-22,25H2,1-2H3,(H,43,44)/b17-15+,18-14+/t36-/m0/s1.

What are the key properties of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-[(E)-2-methoxyethenyl]-4-[(E)-2-phenylmethoxyethenyl]-1H-pyrrol-3-yl]acetamide?

N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-[(E)-2-methoxyethenyl]-4-[(E)-2-phenylmethoxyethenyl]-1H-pyrrol-3-yl]acetamide has a molecular weight of 635.71 g/mol, XLogP of 7.81, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-[(E)-2-methoxyethenyl]-4-[(E)-2-phenylmethoxyethenyl]-1H-pyrrol-3-yl]acetamide is sourced from PubChem (CID 118357841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).