N-[4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutyl]-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide

C34H37FN4O6 — CID 58167851

About N-[4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutyl]-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide

N-[4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutyl]-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide (PubChem CID 58167851) has the molecular formula C34H37FN4O6 and a molecular weight of 616.69 g/mol. Its IUPAC name is N-[4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutyl]-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutyl]-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 58167851
• Molecular Formula: C34H37FN4O6
• Molecular Weight: 616.69 g/mol
• Exact Mass: 616.27
• IUPAC Name: N-[4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutyl]-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
• SMILES: Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCC(=O)N(C)CC(O)CO)c[nH]4)c3)cc2)c1
• InChI: InChI=1S/C34H37FN4O6/c1-22-5-10-30(35)24(14-22)16-26(41)15-23-6-8-28(9-7-23)45-29-11-13-36-32(18-29)31-17-25(19-38-31)34(44)37-12-3-4-33(43)39(2)20-27(42)21-40/h5-11,13-14,17-19,27,38,40,42H,3-4,12,15-16,20-21H2,1-2H3,(H,37,44)
• InChIKey: CIMXOMFBERUDNS-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 144.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.69
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutyl]-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutyl]-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide (CID 58167851) is N-[4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutyl]-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide.

What is the SMILES notation for N-[4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutyl]-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide?

The canonical SMILES for N-[4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutyl]-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide is Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCC(=O)N(C)CC(O)CO)c[nH]4)c3)cc2)c1.

What is the InChIKey of N-[4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutyl]-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide?

The InChIKey is CIMXOMFBERUDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN4O6/c1-22-5-10-30(35)24(14-22)16-26(41)15-23-6-8-28(9-7-23)45-29-11-13-36-32(18-29)31-17-25(19-38-31)34(44)37-12-3-4-33(43)39(2)20-27(42)21-40/h5-11,13-14,17-19,27,38,40,42H,3-4,12,15-16,20-21H2,1-2H3,(H,37,44).

What are the key properties of N-[4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutyl]-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide?

N-[4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutyl]-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide has a molecular weight of 616.69 g/mol, XLogP of 3.99, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutyl]-5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 58167851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).