6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one

C33H34FN7O4S — CID 167318265

About 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one

6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one (PubChem CID 167318265) has the molecular formula C33H34FN7O4S and a molecular weight of 643.75 g/mol. Its IUPAC name is 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one.

Molecular Properties

• Compound Name: 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one
• PubChem CID: 167318265
• Molecular Formula: C33H34FN7O4S
• Molecular Weight: 643.75 g/mol
• Exact Mass: 643.24
• IUPAC Name: 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-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(-c3c(C)ccnc3C(C)C)c3nc(-c4c(C)ccc5[nH]ncc45)c(F)cc23)CC1
• InChI: InChI=1S/C33H34FN7O4S/c1-7-25(42)39-12-14-40(15-13-39)30-21-16-23(34)28(26-19(4)8-9-24-22(26)17-36-38-24)37-32(21)41(33(43)31(30)46(6,44)45)29-20(5)10-11-35-27(29)18(2)3/h7-11,16-18H,1,12-15H2,2-6H3,(H,36,38)
• InChIKey: CAIDJPUXDXTLEX-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 134.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.75
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one?

The IUPAC name of 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one (CID 167318265) is 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one.

What is the SMILES notation for 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one?

The canonical SMILES for 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-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(-c3c(C)ccnc3C(C)C)c3nc(-c4c(C)ccc5[nH]ncc45)c(F)cc23)CC1.

What is the InChIKey of 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one?

The InChIKey is CAIDJPUXDXTLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN7O4S/c1-7-25(42)39-12-14-40(15-13-39)30-21-16-23(34)28(26-19(4)8-9-24-22(26)17-36-38-24)37-32(21)41(33(43)31(30)46(6,44)45)29-20(5)10-11-35-27(29)18(2)3/h7-11,16-18H,1,12-15H2,2-6H3,(H,36,38).

What are the key properties of 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one?

6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one has a molecular weight of 643.75 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one is sourced from PubChem (CID 167318265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).