3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide

C27H29FN4O3 — CID 146370730

About 3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide

3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide (PubChem CID 146370730) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is 3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide
• PubChem CID: 146370730
• Molecular Formula: C27H29FN4O3
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.22
• IUPAC Name: 3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide
• SMILES: COc1cc(CNC(=O)c2cc(CNC3=NCCC3)cc(-c3ccc(F)nc3C)c2)cc(OC)c1
• InChI: InChI=1S/C27H29FN4O3/c1-17-24(6-7-25(28)32-17)20-9-18(15-30-26-5-4-8-29-26)10-21(13-20)27(33)31-16-19-11-22(34-2)14-23(12-19)35-3/h6-7,9-14H,4-5,8,15-16H2,1-3H3,(H,29,30)(H,31,33)
• InChIKey: RKWUZLFDEPSXDB-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 84.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide?

The IUPAC name of 3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide (CID 146370730) is 3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide.

What is the SMILES notation for 3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide?

The canonical SMILES for 3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide is COc1cc(CNC(=O)c2cc(CNC3=NCCC3)cc(-c3ccc(F)nc3C)c2)cc(OC)c1.

What is the InChIKey of 3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide?

The InChIKey is RKWUZLFDEPSXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-17-24(6-7-25(28)32-17)20-9-18(15-30-26-5-4-8-29-26)10-21(13-20)27(33)31-16-19-11-22(34-2)14-23(12-19)35-3/h6-7,9-14H,4-5,8,15-16H2,1-3H3,(H,29,30)(H,31,33).

What are the key properties of 3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide?

3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide has a molecular weight of 476.55 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide is sourced from PubChem (CID 146370730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).