7-(2-amino-6-fluorophenyl)-6-fluoro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one

C28H32F2N6O4S — CID 167318482

About 7-(2-amino-6-fluorophenyl)-6-fluoro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one

7-(2-amino-6-fluorophenyl)-6-fluoro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one (PubChem CID 167318482) has the molecular formula C28H32F2N6O4S and a molecular weight of 586.67 g/mol. Its IUPAC name is 7-(2-amino-6-fluorophenyl)-6-fluoro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one.

Molecular Properties

• Compound Name: 7-(2-amino-6-fluorophenyl)-6-fluoro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one
• PubChem CID: 167318482
• Molecular Formula: C28H32F2N6O4S
• Molecular Weight: 586.67 g/mol
• Exact Mass: 586.22
• IUPAC Name: 7-(2-amino-6-fluorophenyl)-6-fluoro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one
• SMILES: C=CC(=O)N1CCN(c2c(S(C)(=O)=O)c(=O)n(C[C@@H]3CCCN3C)c3nc(-c4c(N)cccc4F)c(F)cc23)CC1
• InChI: InChI=1S/C28H32F2N6O4S/c1-4-22(37)34-11-13-35(14-12-34)25-18-15-20(30)24(23-19(29)8-5-9-21(23)31)32-27(18)36(16-17-7-6-10-33(17)2)28(38)26(25)41(3,39)40/h4-5,8-9,15,17H,1,6-7,10-14,16,31H2,2-3H3/t17-/m0/s1
• InChIKey: UFKLITAWONVVEA-KRWDZBQOSA-N
• XLogP: 2.26
• TPSA: 121.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.67
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-6-fluorophenyl)-6-fluoro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one?

The IUPAC name of 7-(2-amino-6-fluorophenyl)-6-fluoro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one (CID 167318482) is 7-(2-amino-6-fluorophenyl)-6-fluoro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one.

What is the SMILES notation for 7-(2-amino-6-fluorophenyl)-6-fluoro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one?

The canonical SMILES for 7-(2-amino-6-fluorophenyl)-6-fluoro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one is C=CC(=O)N1CCN(c2c(S(C)(=O)=O)c(=O)n(C[C@@H]3CCCN3C)c3nc(-c4c(N)cccc4F)c(F)cc23)CC1.

What is the InChIKey of 7-(2-amino-6-fluorophenyl)-6-fluoro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one?

The InChIKey is UFKLITAWONVVEA-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H32F2N6O4S/c1-4-22(37)34-11-13-35(14-12-34)25-18-15-20(30)24(23-19(29)8-5-9-21(23)31)32-27(18)36(16-17-7-6-10-33(17)2)28(38)26(25)41(3,39)40/h4-5,8-9,15,17H,1,6-7,10-14,16,31H2,2-3H3/t17-/m0/s1.

What are the key properties of 7-(2-amino-6-fluorophenyl)-6-fluoro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one?

7-(2-amino-6-fluorophenyl)-6-fluoro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one has a molecular weight of 586.67 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-6-fluorophenyl)-6-fluoro-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one is sourced from PubChem (CID 167318482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).