4-[3-[5-[2-(dimethylamino)ethoxy-(3-methylphenyl)carbamoyl]-1H-pyrrol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide

C29H31N5O4 — CID 87676296

About 4-[3-[5-[2-(dimethylamino)ethoxy-(3-methylphenyl)carbamoyl]-1H-pyrrol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide

4-[3-[5-[2-(dimethylamino)ethoxy-(3-methylphenyl)carbamoyl]-1H-pyrrol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 87676296) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is 4-[3-[5-[2-(dimethylamino)ethoxy-(3-methylphenyl)carbamoyl]-1H-pyrrol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[5-[2-(dimethylamino)ethoxy-(3-methylphenyl)carbamoyl]-1H-pyrrol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide
• PubChem CID: 87676296
• Molecular Formula: C29H31N5O4
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.24
• IUPAC Name: 4-[3-[5-[2-(dimethylamino)ethoxy-(3-methylphenyl)carbamoyl]-1H-pyrrol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1cc(Oc2cccc(-c3c[nH]c(C(=O)N(OCCN(C)C)c4cccc(C)c4)c3)c2)ccn1
• InChI: InChI=1S/C29H31N5O4/c1-20-7-5-9-23(15-20)34(37-14-13-33(3)4)29(36)27-17-22(19-32-27)21-8-6-10-24(16-21)38-25-11-12-31-26(18-25)28(35)30-2/h5-12,15-19,32H,13-14H2,1-4H3,(H,30,35)
• InChIKey: JYGFSYLVANRWGM-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 99.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[2-(dimethylamino)ethoxy-(3-methylphenyl)carbamoyl]-1H-pyrrol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide?

The IUPAC name of 4-[3-[5-[2-(dimethylamino)ethoxy-(3-methylphenyl)carbamoyl]-1H-pyrrol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide (CID 87676296) is 4-[3-[5-[2-(dimethylamino)ethoxy-(3-methylphenyl)carbamoyl]-1H-pyrrol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-[3-[5-[2-(dimethylamino)ethoxy-(3-methylphenyl)carbamoyl]-1H-pyrrol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 4-[3-[5-[2-(dimethylamino)ethoxy-(3-methylphenyl)carbamoyl]-1H-pyrrol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2cccc(-c3c[nH]c(C(=O)N(OCCN(C)C)c4cccc(C)c4)c3)c2)ccn1.

What is the InChIKey of 4-[3-[5-[2-(dimethylamino)ethoxy-(3-methylphenyl)carbamoyl]-1H-pyrrol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide?

The InChIKey is JYGFSYLVANRWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-20-7-5-9-23(15-20)34(37-14-13-33(3)4)29(36)27-17-22(19-32-27)21-8-6-10-24(16-21)38-25-11-12-31-26(18-25)28(35)30-2/h5-12,15-19,32H,13-14H2,1-4H3,(H,30,35).

What are the key properties of 4-[3-[5-[2-(dimethylamino)ethoxy-(3-methylphenyl)carbamoyl]-1H-pyrrol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide?

4-[3-[5-[2-(dimethylamino)ethoxy-(3-methylphenyl)carbamoyl]-1H-pyrrol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-[2-(dimethylamino)ethoxy-(3-methylphenyl)carbamoyl]-1H-pyrrol-3-yl]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 87676296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).