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

C30H32F2N4O4 — CID 118069766

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

N-[3-[2,3-dihydroxypropyl(methyl)amino]propyl]-5-[4-[3-fluoro-4-(2-fluoro-5-methylphenyl)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide (PubChem CID 118069766) has the molecular formula C30H32F2N4O4 and a molecular weight of 550.61 g/mol. Its IUPAC name is N-[3-[2,3-dihydroxypropyl(methyl)amino]propyl]-5-[4-[3-fluoro-4-(2-fluoro-5-methylphenyl)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2,3-dihydroxypropyl(methyl)amino]propyl]-5-[4-[3-fluoro-4-(2-fluoro-5-methylphenyl)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 118069766
• Molecular Formula: C30H32F2N4O4
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.24
• IUPAC Name: N-[3-[2,3-dihydroxypropyl(methyl)amino]propyl]-5-[4-[3-fluoro-4-(2-fluoro-5-methylphenyl)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
• SMILES: Cc1ccc(F)c(-c2ccc(Oc3ccnc(-c4cc(C(=O)NCCCN(C)CC(O)CO)c[nH]4)c3)cc2F)c1
• InChI: InChI=1S/C30H32F2N4O4/c1-19-4-7-26(31)25(12-19)24-6-5-22(14-27(24)32)40-23-8-10-33-29(15-23)28-13-20(16-35-28)30(39)34-9-3-11-36(2)17-21(38)18-37/h4-8,10,12-16,21,35,37-38H,3,9,11,17-18H2,1-2H3,(H,34,39)
• InChIKey: JFXKITONDLOVIQ-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 110.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[2,3-dihydroxypropyl(methyl)amino]propyl]-5-[4-[3-fluoro-4-(2-fluoro-5-methylphenyl)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide (CID 118069766) is N-[3-[2,3-dihydroxypropyl(methyl)amino]propyl]-5-[4-[3-fluoro-4-(2-fluoro-5-methylphenyl)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide.

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

The canonical SMILES for N-[3-[2,3-dihydroxypropyl(methyl)amino]propyl]-5-[4-[3-fluoro-4-(2-fluoro-5-methylphenyl)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide is Cc1ccc(F)c(-c2ccc(Oc3ccnc(-c4cc(C(=O)NCCCN(C)CC(O)CO)c[nH]4)c3)cc2F)c1.

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

The InChIKey is JFXKITONDLOVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N4O4/c1-19-4-7-26(31)25(12-19)24-6-5-22(14-27(24)32)40-23-8-10-33-29(15-23)28-13-20(16-35-28)30(39)34-9-3-11-36(2)17-21(38)18-37/h4-8,10,12-16,21,35,37-38H,3,9,11,17-18H2,1-2H3,(H,34,39).

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

N-[3-[2,3-dihydroxypropyl(methyl)amino]propyl]-5-[4-[3-fluoro-4-(2-fluoro-5-methylphenyl)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide has a molecular weight of 550.61 g/mol, XLogP of 4.53, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2,3-dihydroxypropyl(methyl)amino]propyl]-5-[4-[3-fluoro-4-(2-fluoro-5-methylphenyl)phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 118069766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).