2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-(11-fluoro-5,6,8,9-tetrahydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide

C32H31FN6O3S — CID 138645525

About 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-(11-fluoro-5,6,8,9-tetrahydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide

2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-(11-fluoro-5,6,8,9-tetrahydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 138645525) has the molecular formula C32H31FN6O3S and a molecular weight of 598.70 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-(11-fluoro-5,6,8,9-tetrahydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-(11-fluoro-5,6,8,9-tetrahydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 138645525
• Molecular Formula: C32H31FN6O3S
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.22
• IUPAC Name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-(11-fluoro-5,6,8,9-tetrahydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2c(C)n[nH]c2C)oc2cc(N(C)S(C)=O)c(-c3ccc4c(n3)-c3cc5c(n3CC4)CCC=C5F)cc12
• InChI: InChI=1S/C32H31FN6O3S/c1-16-28(17(2)37-36-16)31-29(32(40)34-3)21-13-20(25(15-27(21)42-31)38(4)43(5)41)23-10-9-18-11-12-39-24-8-6-7-22(33)19(24)14-26(39)30(18)35-23/h7,9-10,13-15H,6,8,11-12H2,1-5H3,(H,34,40)(H,36,37)
• InChIKey: YCISDTICOGWKAV-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 109.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-(11-fluoro-5,6,8,9-tetrahydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-(11-fluoro-5,6,8,9-tetrahydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide (CID 138645525) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-(11-fluoro-5,6,8,9-tetrahydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-(11-fluoro-5,6,8,9-tetrahydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-(11-fluoro-5,6,8,9-tetrahydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2c(C)n[nH]c2C)oc2cc(N(C)S(C)=O)c(-c3ccc4c(n3)-c3cc5c(n3CC4)CCC=C5F)cc12.

What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-(11-fluoro-5,6,8,9-tetrahydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is YCISDTICOGWKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O3S/c1-16-28(17(2)37-36-16)31-29(32(40)34-3)21-13-20(25(15-27(21)42-31)38(4)43(5)41)23-10-9-18-11-12-39-24-8-6-7-22(33)19(24)14-26(39)30(18)35-23/h7,9-10,13-15H,6,8,11-12H2,1-5H3,(H,34,40)(H,36,37).

What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-(11-fluoro-5,6,8,9-tetrahydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide?

2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-(11-fluoro-5,6,8,9-tetrahydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 598.70 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-(11-fluoro-5,6,8,9-tetrahydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 138645525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).