6-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-1,8-naphthyridin-2-one

C33H33F2N7O4S — CID 167318056

About 6-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-1,8-naphthyridin-2-one

6-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-1,8-naphthyridin-2-one (PubChem CID 167318056) has the molecular formula C33H33F2N7O4S and a molecular weight of 661.74 g/mol. Its IUPAC name is 6-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-1,8-naphthyridin-2-one.

Molecular Properties

• Compound Name: 6-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-1,8-naphthyridin-2-one
• PubChem CID: 167318056
• Molecular Formula: C33H33F2N7O4S
• Molecular Weight: 661.74 g/mol
• Exact Mass: 661.23
• IUPAC Name: 6-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-1,8-naphthyridin-2-one
• SMILES: C=C(F)C(=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/C33H33F2N7O4S/c1-17(2)26-28(19(4)9-10-36-26)42-31-21(15-23(35)27(38-31)25-18(3)7-8-24-22(25)16-37-39-24)29(30(33(42)44)47(6,45)46)40-11-13-41(14-12-40)32(43)20(5)34/h7-10,15-17H,5,11-14H2,1-4,6H3,(H,37,39)
• InChIKey: BFEKXUAIJTVCCB-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 134.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.74
LogP ≤ 5	4.74
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-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-1,8-naphthyridin-2-one?

The IUPAC name of 6-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-1,8-naphthyridin-2-one (CID 167318056) is 6-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-1,8-naphthyridin-2-one.

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

The canonical SMILES for 6-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-1,8-naphthyridin-2-one is C=C(F)C(=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-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-1,8-naphthyridin-2-one?

The InChIKey is BFEKXUAIJTVCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N7O4S/c1-17(2)26-28(19(4)9-10-36-26)42-31-21(15-23(35)27(38-31)25-18(3)7-8-24-22(25)16-37-39-24)29(30(33(42)44)47(6,45)46)40-11-13-41(14-12-40)32(43)20(5)34/h7-10,15-17H,5,11-14H2,1-4,6H3,(H,37,39).

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

6-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-1,8-naphthyridin-2-one has a molecular weight of 661.74 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-1,8-naphthyridin-2-one is sourced from PubChem (CID 167318056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).