1-[(2R)-4-[6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-2-sulfanylidene-1,8-naphthyridin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C35H35FN8O3S2 — CID 167318393

About 1-[(2R)-4-[6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-2-sulfanylidene-1,8-naphthyridin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-2-sulfanylidene-1,8-naphthyridin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 167318393) has the molecular formula C35H35FN8O3S2 and a molecular weight of 698.85 g/mol. Its IUPAC name is 1-[(2R)-4-[6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-2-sulfanylidene-1,8-naphthyridin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-2-sulfanylidene-1,8-naphthyridin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 167318393
• Molecular Formula: C35H35FN8O3S2
• Molecular Weight: 698.85 g/mol
• Exact Mass: 698.23
• IUPAC Name: 1-[(2R)-4-[6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-2-sulfanylidene-1,8-naphthyridin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2c(S(C)(=O)=O)c(=S)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(C)ccc5[nH]ncc45)c(F)cc23)CCN1C(=O)C=C
• InChI: InChI=1S/C35H35FN8O3S2/c1-8-27(45)43-14-13-42(18-22(43)16-37-6)32-23-15-25(36)30(28-20(4)9-10-26-24(28)17-39-41-26)40-34(23)44(35(48)33(32)49(7,46)47)31-21(5)11-12-38-29(31)19(2)3/h8-12,15,17,19,22H,1,13-14,16,18H2,2-5,7H3,(H,39,41)/t22-/m0/s1
• InChIKey: WYNGVJWAIBCWJY-QFIPXVFZSA-N
• XLogP: 6.10
• TPSA: 121.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.85
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-2-sulfanylidene-1,8-naphthyridin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-2-sulfanylidene-1,8-naphthyridin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 167318393) is 1-[(2R)-4-[6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-2-sulfanylidene-1,8-naphthyridin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(2R)-4-[6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-2-sulfanylidene-1,8-naphthyridin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2c(S(C)(=O)=O)c(=S)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(C)ccc5[nH]ncc45)c(F)cc23)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-2-sulfanylidene-1,8-naphthyridin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is WYNGVJWAIBCWJY-QFIPXVFZSA-N. The full InChI is InChI=1S/C35H35FN8O3S2/c1-8-27(45)43-14-13-42(18-22(43)16-37-6)32-23-15-25(36)30(28-20(4)9-10-26-24(28)17-39-41-26)40-34(23)44(35(48)33(32)49(7,46)47)31-21(5)11-12-38-29(31)19(2)3/h8-12,15,17,19,22H,1,13-14,16,18H2,2-5,7H3,(H,39,41)/t22-/m0/s1.

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

1-[(2R)-4-[6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-2-sulfanylidene-1,8-naphthyridin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 698.85 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-2-sulfanylidene-1,8-naphthyridin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167318393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).