3-[3-(7-chloro-1H-indazol-5-yl)-6-methylpyrazin-2-yl]-2-fluorobenzonitrile;5-[3-(8-chloroquinolin-6-yl)-6-methylpyrazin-2-yl]-2-fluorobenzonitrile;2-fluoro-3-(6-methyl-3-quinolin-6-ylpyrazin-2-yl)benzonitrile;methane

C62H40Cl2F3N13 — CID 165020633

About 3-[3-(7-chloro-1H-indazol-5-yl)-6-methylpyrazin-2-yl]-2-fluorobenzonitrile;5-[3-(8-chloroquinolin-6-yl)-6-methylpyrazin-2-yl]-2-fluorobenzonitrile;2-fluoro-3-(6-methyl-3-quinolin-6-ylpyrazin-2-yl)benzonitrile;methane

3-[3-(7-chloro-1H-indazol-5-yl)-6-methylpyrazin-2-yl]-2-fluorobenzonitrile;5-[3-(8-chloroquinolin-6-yl)-6-methylpyrazin-2-yl]-2-fluorobenzonitrile;2-fluoro-3-(6-methyl-3-quinolin-6-ylpyrazin-2-yl)benzonitrile;methane (PubChem CID 165020633) has the molecular formula C62H40Cl2F3N13 and a molecular weight of 1094.99 g/mol. Its IUPAC name is 3-[3-(7-chloro-1H-indazol-5-yl)-6-methylpyrazin-2-yl]-2-fluorobenzonitrile;5-[3-(8-chloroquinolin-6-yl)-6-methylpyrazin-2-yl]-2-fluorobenzonitrile;2-fluoro-3-(6-methyl-3-quinolin-6-ylpyrazin-2-yl)benzonitrile;methane.

Molecular Properties

• Compound Name: 3-[3-(7-chloro-1H-indazol-5-yl)-6-methylpyrazin-2-yl]-2-fluorobenzonitrile;5-[3-(8-chloroquinolin-6-yl)-6-methylpyrazin-2-yl]-2-fluorobenzonitrile;2-fluoro-3-(6-methyl-3-quinolin-6-ylpyrazin-2-yl)benzonitrile;methane
• PubChem CID: 165020633
• Molecular Formula: C62H40Cl2F3N13
• Molecular Weight: 1094.99 g/mol
• Exact Mass: 1093.29
• IUPAC Name: 3-[3-(7-chloro-1H-indazol-5-yl)-6-methylpyrazin-2-yl]-2-fluorobenzonitrile;5-[3-(8-chloroquinolin-6-yl)-6-methylpyrazin-2-yl]-2-fluorobenzonitrile;2-fluoro-3-(6-methyl-3-quinolin-6-ylpyrazin-2-yl)benzonitrile;methane
• SMILES: C.Cc1cnc(-c2cc(Cl)c3[nH]ncc3c2)c(-c2cccc(C#N)c2F)n1.Cc1cnc(-c2cc(Cl)c3ncccc3c2)c(-c2ccc(F)c(C#N)c2)n1.Cc1cnc(-c2ccc3ncccc3c2)c(-c2cccc(C#N)c2F)n1
• InChI: InChI=1S/C21H12ClFN4.C21H13FN4.C19H11ClFN5.CH4/c1-12-11-26-20(15-7-13-3-2-6-25-19(13)17(22)9-15)21(27-12)14-4-5-18(23)16(8-14)10-24;1-13-12-25-20(15-7-8-18-14(10-15)5-3-9-24-18)21(26-13)17-6-2-4-16(11-23)19(17)22;1-10-8-23-18(12-5-13-9-24-26-17(13)15(20)6-12)19(25-10)14-4-2-3-11(7-22)16(14)21;/h2-9,11H,1H3;2-10,12H,1H3;2-6,8-9H,1H3,(H,24,26);1H4
• InChIKey: LCHDBFDNBUGDFA-UHFFFAOYSA-N
• XLogP: 15.31
• TPSA: 203.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.99
LogP ≤ 5	15.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[3-(7-chloro-1H-indazol-5-yl)-6-methylpyrazin-2-yl]-2-fluorobenzonitrile;5-[3-(8-chloroquinolin-6-yl)-6-methylpyrazin-2-yl]-2-fluorobenzonitrile;2-fluoro-3-(6-methyl-3-quinolin-6-ylpyrazin-2-yl)benzonitrile;methane?

The IUPAC name of 3-[3-(7-chloro-1H-indazol-5-yl)-6-methylpyrazin-2-yl]-2-fluorobenzonitrile;5-[3-(8-chloroquinolin-6-yl)-6-methylpyrazin-2-yl]-2-fluorobenzonitrile;2-fluoro-3-(6-methyl-3-quinolin-6-ylpyrazin-2-yl)benzonitrile;methane (CID 165020633) is 3-[3-(7-chloro-1H-indazol-5-yl)-6-methylpyrazin-2-yl]-2-fluorobenzonitrile;5-[3-(8-chloroquinolin-6-yl)-6-methylpyrazin-2-yl]-2-fluorobenzonitrile;2-fluoro-3-(6-methyl-3-quinolin-6-ylpyrazin-2-yl)benzonitrile;methane.

What is the SMILES notation for 3-[3-(7-chloro-1H-indazol-5-yl)-6-methylpyrazin-2-yl]-2-fluorobenzonitrile;5-[3-(8-chloroquinolin-6-yl)-6-methylpyrazin-2-yl]-2-fluorobenzonitrile;2-fluoro-3-(6-methyl-3-quinolin-6-ylpyrazin-2-yl)benzonitrile;methane?

The canonical SMILES for 3-[3-(7-chloro-1H-indazol-5-yl)-6-methylpyrazin-2-yl]-2-fluorobenzonitrile;5-[3-(8-chloroquinolin-6-yl)-6-methylpyrazin-2-yl]-2-fluorobenzonitrile;2-fluoro-3-(6-methyl-3-quinolin-6-ylpyrazin-2-yl)benzonitrile;methane is C.Cc1cnc(-c2cc(Cl)c3[nH]ncc3c2)c(-c2cccc(C#N)c2F)n1.Cc1cnc(-c2cc(Cl)c3ncccc3c2)c(-c2ccc(F)c(C#N)c2)n1.Cc1cnc(-c2ccc3ncccc3c2)c(-c2cccc(C#N)c2F)n1.

What is the InChIKey of 3-[3-(7-chloro-1H-indazol-5-yl)-6-methylpyrazin-2-yl]-2-fluorobenzonitrile;5-[3-(8-chloroquinolin-6-yl)-6-methylpyrazin-2-yl]-2-fluorobenzonitrile;2-fluoro-3-(6-methyl-3-quinolin-6-ylpyrazin-2-yl)benzonitrile;methane?

The InChIKey is LCHDBFDNBUGDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClFN4.C21H13FN4.C19H11ClFN5.CH4/c1-12-11-26-20(15-7-13-3-2-6-25-19(13)17(22)9-15)21(27-12)14-4-5-18(23)16(8-14)10-24;1-13-12-25-20(15-7-8-18-14(10-15)5-3-9-24-18)21(26-13)17-6-2-4-16(11-23)19(17)22;1-10-8-23-18(12-5-13-9-24-26-17(13)15(20)6-12)19(25-10)14-4-2-3-11(7-22)16(14)21;/h2-9,11H,1H3;2-10,12H,1H3;2-6,8-9H,1H3,(H,24,26);1H4.

What are the key properties of 3-[3-(7-chloro-1H-indazol-5-yl)-6-methylpyrazin-2-yl]-2-fluorobenzonitrile;5-[3-(8-chloroquinolin-6-yl)-6-methylpyrazin-2-yl]-2-fluorobenzonitrile;2-fluoro-3-(6-methyl-3-quinolin-6-ylpyrazin-2-yl)benzonitrile;methane?

3-[3-(7-chloro-1H-indazol-5-yl)-6-methylpyrazin-2-yl]-2-fluorobenzonitrile;5-[3-(8-chloroquinolin-6-yl)-6-methylpyrazin-2-yl]-2-fluorobenzonitrile;2-fluoro-3-(6-methyl-3-quinolin-6-ylpyrazin-2-yl)benzonitrile;methane has a molecular weight of 1094.99 g/mol, XLogP of 15.31, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(7-chloro-1H-indazol-5-yl)-6-methylpyrazin-2-yl]-2-fluorobenzonitrile;5-[3-(8-chloroquinolin-6-yl)-6-methylpyrazin-2-yl]-2-fluorobenzonitrile;2-fluoro-3-(6-methyl-3-quinolin-6-ylpyrazin-2-yl)benzonitrile;methane is sourced from PubChem (CID 165020633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).