1-(2,4-difluorophenyl)-7-(3-fluoro-3-methylpyrrolidin-1-yl)-4-oxo-N-[2-(3-prop-2-enylcyclopentyl)ethyl]-1,8-naphthyridine-3-carboxamide

C30H33F3N4O2 — CID 155237207

About 1-(2,4-difluorophenyl)-7-(3-fluoro-3-methylpyrrolidin-1-yl)-4-oxo-N-[2-(3-prop-2-enylcyclopentyl)ethyl]-1,8-naphthyridine-3-carboxamide

1-(2,4-difluorophenyl)-7-(3-fluoro-3-methylpyrrolidin-1-yl)-4-oxo-N-[2-(3-prop-2-enylcyclopentyl)ethyl]-1,8-naphthyridine-3-carboxamide (PubChem CID 155237207) has the molecular formula C30H33F3N4O2 and a molecular weight of 538.61 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-7-(3-fluoro-3-methylpyrrolidin-1-yl)-4-oxo-N-[2-(3-prop-2-enylcyclopentyl)ethyl]-1,8-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2,4-difluorophenyl)-7-(3-fluoro-3-methylpyrrolidin-1-yl)-4-oxo-N-[2-(3-prop-2-enylcyclopentyl)ethyl]-1,8-naphthyridine-3-carboxamide
• PubChem CID: 155237207
• Molecular Formula: C30H33F3N4O2
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.26
• IUPAC Name: 1-(2,4-difluorophenyl)-7-(3-fluoro-3-methylpyrrolidin-1-yl)-4-oxo-N-[2-(3-prop-2-enylcyclopentyl)ethyl]-1,8-naphthyridine-3-carboxamide
• SMILES: C=CCC1CCC(CCNC(=O)c2cn(-c3ccc(F)cc3F)c3nc(N4CCC(C)(F)C4)ccc3c2=O)C1
• InChI: InChI=1S/C30H33F3N4O2/c1-3-4-19-5-6-20(15-19)11-13-34-29(39)23-17-37(25-9-7-21(31)16-24(25)32)28-22(27(23)38)8-10-26(35-28)36-14-12-30(2,33)18-36/h3,7-10,16-17,19-20H,1,4-6,11-15,18H2,2H3,(H,34,39)
• InChIKey: ISLQVNNLYJQTIT-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-7-(3-fluoro-3-methylpyrrolidin-1-yl)-4-oxo-N-[2-(3-prop-2-enylcyclopentyl)ethyl]-1,8-naphthyridine-3-carboxamide?

The IUPAC name of 1-(2,4-difluorophenyl)-7-(3-fluoro-3-methylpyrrolidin-1-yl)-4-oxo-N-[2-(3-prop-2-enylcyclopentyl)ethyl]-1,8-naphthyridine-3-carboxamide (CID 155237207) is 1-(2,4-difluorophenyl)-7-(3-fluoro-3-methylpyrrolidin-1-yl)-4-oxo-N-[2-(3-prop-2-enylcyclopentyl)ethyl]-1,8-naphthyridine-3-carboxamide.

What is the SMILES notation for 1-(2,4-difluorophenyl)-7-(3-fluoro-3-methylpyrrolidin-1-yl)-4-oxo-N-[2-(3-prop-2-enylcyclopentyl)ethyl]-1,8-naphthyridine-3-carboxamide?

The canonical SMILES for 1-(2,4-difluorophenyl)-7-(3-fluoro-3-methylpyrrolidin-1-yl)-4-oxo-N-[2-(3-prop-2-enylcyclopentyl)ethyl]-1,8-naphthyridine-3-carboxamide is C=CCC1CCC(CCNC(=O)c2cn(-c3ccc(F)cc3F)c3nc(N4CCC(C)(F)C4)ccc3c2=O)C1.

What is the InChIKey of 1-(2,4-difluorophenyl)-7-(3-fluoro-3-methylpyrrolidin-1-yl)-4-oxo-N-[2-(3-prop-2-enylcyclopentyl)ethyl]-1,8-naphthyridine-3-carboxamide?

The InChIKey is ISLQVNNLYJQTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O2/c1-3-4-19-5-6-20(15-19)11-13-34-29(39)23-17-37(25-9-7-21(31)16-24(25)32)28-22(27(23)38)8-10-26(35-28)36-14-12-30(2,33)18-36/h3,7-10,16-17,19-20H,1,4-6,11-15,18H2,2H3,(H,34,39).

What are the key properties of 1-(2,4-difluorophenyl)-7-(3-fluoro-3-methylpyrrolidin-1-yl)-4-oxo-N-[2-(3-prop-2-enylcyclopentyl)ethyl]-1,8-naphthyridine-3-carboxamide?

1-(2,4-difluorophenyl)-7-(3-fluoro-3-methylpyrrolidin-1-yl)-4-oxo-N-[2-(3-prop-2-enylcyclopentyl)ethyl]-1,8-naphthyridine-3-carboxamide has a molecular weight of 538.61 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluorophenyl)-7-(3-fluoro-3-methylpyrrolidin-1-yl)-4-oxo-N-[2-(3-prop-2-enylcyclopentyl)ethyl]-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 155237207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).