7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-1-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile

C34H35ClFN7O2 — CID 175133881

About 7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-1-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile

7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-1-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile (PubChem CID 175133881) has the molecular formula C34H35ClFN7O2 and a molecular weight of 628.15 g/mol. Its IUPAC name is 7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-1-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-1-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile
• PubChem CID: 175133881
• Molecular Formula: C34H35ClFN7O2
• Molecular Weight: 628.15 g/mol
• Exact Mass: 627.25
• IUPAC Name: 7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-1-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2c3c(n(CC4CCCN4C)c(=O)c2C#N)CN(c2cccc4cccc(Cl)c24)CC3)CC1CC#N
• InChI: InChI=1S/C34H35ClFN7O2/c1-22(36)33(44)42-17-16-41(19-25(42)11-13-37)32-26-12-15-40(29-10-4-7-23-6-3-9-28(35)31(23)29)21-30(26)43(34(45)27(32)18-38)20-24-8-5-14-39(24)2/h3-4,6-7,9-10,24-25H,1,5,8,11-12,14-17,19-21H2,2H3
• InChIKey: YWSVGTRJUNIAPN-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 99.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.15
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-1-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile?

The IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-1-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile (CID 175133881) is 7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-1-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile.

What is the SMILES notation for 7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-1-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile?

The canonical SMILES for 7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-1-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile is C=C(F)C(=O)N1CCN(c2c3c(n(CC4CCCN4C)c(=O)c2C#N)CN(c2cccc4cccc(Cl)c24)CC3)CC1CC#N.

What is the InChIKey of 7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-1-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile?

The InChIKey is YWSVGTRJUNIAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClFN7O2/c1-22(36)33(44)42-17-16-41(19-25(42)11-13-37)32-26-12-15-40(29-10-4-7-23-6-3-9-28(35)31(23)29)21-30(26)43(34(45)27(32)18-38)20-24-8-5-14-39(24)2/h3-4,6-7,9-10,24-25H,1,5,8,11-12,14-17,19-21H2,2H3.

What are the key properties of 7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-1-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile?

7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-1-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile has a molecular weight of 628.15 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-1-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile is sourced from PubChem (CID 175133881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).