4-(3-fluoro-4-methoxyphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide

C40H47FN4O5S — CID 44536242

About 4-(3-fluoro-4-methoxyphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide

4-(3-fluoro-4-methoxyphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide (PubChem CID 44536242) has the molecular formula C40H47FN4O5S and a molecular weight of 714.90 g/mol. Its IUPAC name is 4-(3-fluoro-4-methoxyphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-(3-fluoro-4-methoxyphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide
• PubChem CID: 44536242
• Molecular Formula: C40H47FN4O5S
• Molecular Weight: 714.90 g/mol
• Exact Mass: 714.33
• IUPAC Name: 4-(3-fluoro-4-methoxyphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide
• SMILES: COc1ccc(C(=O)CCC(=O)N(CCC2CCCN2C)Cc2ccc(-c3ccc(CNCCc4ccc(S(C)(=O)=O)cc4)cn3)cc2)cc1F
• InChI: InChI=1S/C40H47FN4O5S/c1-44-23-4-5-34(44)21-24-45(40(47)19-17-38(46)33-13-18-39(50-2)36(41)25-33)28-30-6-11-32(12-7-30)37-16-10-31(27-43-37)26-42-22-20-29-8-14-35(15-9-29)51(3,48)49/h6-16,18,25,27,34,42H,4-5,17,19-24,26,28H2,1-3H3
• InChIKey: LEHJSOOXHVVXMH-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.90
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methoxyphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide?

The IUPAC name of 4-(3-fluoro-4-methoxyphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide (CID 44536242) is 4-(3-fluoro-4-methoxyphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide.

What is the SMILES notation for 4-(3-fluoro-4-methoxyphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide?

The canonical SMILES for 4-(3-fluoro-4-methoxyphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide is COc1ccc(C(=O)CCC(=O)N(CCC2CCCN2C)Cc2ccc(-c3ccc(CNCCc4ccc(S(C)(=O)=O)cc4)cn3)cc2)cc1F.

What is the InChIKey of 4-(3-fluoro-4-methoxyphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide?

The InChIKey is LEHJSOOXHVVXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47FN4O5S/c1-44-23-4-5-34(44)21-24-45(40(47)19-17-38(46)33-13-18-39(50-2)36(41)25-33)28-30-6-11-32(12-7-30)37-16-10-31(27-43-37)26-42-22-20-29-8-14-35(15-9-29)51(3,48)49/h6-16,18,25,27,34,42H,4-5,17,19-24,26,28H2,1-3H3.

What are the key properties of 4-(3-fluoro-4-methoxyphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide?

4-(3-fluoro-4-methoxyphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide has a molecular weight of 714.90 g/mol, XLogP of 6.11, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-fluoro-4-methoxyphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide is sourced from PubChem (CID 44536242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).