N-[7-[3-[1-amino-2-(3,5-difluorophenyl)ethyl]quinoxalin-2-yl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]methanesulfonamide

C26H21ClF4N6O2S — CID 135371903

About N-[7-[3-[1-amino-2-(3,5-difluorophenyl)ethyl]quinoxalin-2-yl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]methanesulfonamide

N-[7-[3-[1-amino-2-(3,5-difluorophenyl)ethyl]quinoxalin-2-yl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]methanesulfonamide (PubChem CID 135371903) has the molecular formula C26H21ClF4N6O2S and a molecular weight of 593.01 g/mol. Its IUPAC name is N-[7-[3-[1-amino-2-(3,5-difluorophenyl)ethyl]quinoxalin-2-yl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[7-[3-[1-amino-2-(3,5-difluorophenyl)ethyl]quinoxalin-2-yl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]methanesulfonamide
• PubChem CID: 135371903
• Molecular Formula: C26H21ClF4N6O2S
• Molecular Weight: 593.01 g/mol
• Exact Mass: 592.11
• IUPAC Name: N-[7-[3-[1-amino-2-(3,5-difluorophenyl)ethyl]quinoxalin-2-yl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1nn(CC(F)F)c2c(-c3nc4ccccc4nc3C(N)Cc3cc(F)cc(F)c3)ccc(Cl)c12
• InChI: InChI=1S/C26H21ClF4N6O2S/c1-40(38,39)36-26-22-17(27)7-6-16(25(22)37(35-26)12-21(30)31)23-24(34-20-5-3-2-4-19(20)33-23)18(32)10-13-8-14(28)11-15(29)9-13/h2-9,11,18,21H,10,12,32H2,1H3,(H,35,36)
• InChIKey: ZHTIJNCUPUACFQ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 115.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.01
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[7-[3-[1-amino-2-(3,5-difluorophenyl)ethyl]quinoxalin-2-yl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]methanesulfonamide?

The IUPAC name of N-[7-[3-[1-amino-2-(3,5-difluorophenyl)ethyl]quinoxalin-2-yl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]methanesulfonamide (CID 135371903) is N-[7-[3-[1-amino-2-(3,5-difluorophenyl)ethyl]quinoxalin-2-yl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]methanesulfonamide.

What is the SMILES notation for N-[7-[3-[1-amino-2-(3,5-difluorophenyl)ethyl]quinoxalin-2-yl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]methanesulfonamide?

The canonical SMILES for N-[7-[3-[1-amino-2-(3,5-difluorophenyl)ethyl]quinoxalin-2-yl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]methanesulfonamide is CS(=O)(=O)Nc1nn(CC(F)F)c2c(-c3nc4ccccc4nc3C(N)Cc3cc(F)cc(F)c3)ccc(Cl)c12.

What is the InChIKey of N-[7-[3-[1-amino-2-(3,5-difluorophenyl)ethyl]quinoxalin-2-yl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]methanesulfonamide?

The InChIKey is ZHTIJNCUPUACFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF4N6O2S/c1-40(38,39)36-26-22-17(27)7-6-16(25(22)37(35-26)12-21(30)31)23-24(34-20-5-3-2-4-19(20)33-23)18(32)10-13-8-14(28)11-15(29)9-13/h2-9,11,18,21H,10,12,32H2,1H3,(H,35,36).

What are the key properties of N-[7-[3-[1-amino-2-(3,5-difluorophenyl)ethyl]quinoxalin-2-yl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]methanesulfonamide?

N-[7-[3-[1-amino-2-(3,5-difluorophenyl)ethyl]quinoxalin-2-yl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]methanesulfonamide has a molecular weight of 593.01 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[3-[1-amino-2-(3,5-difluorophenyl)ethyl]quinoxalin-2-yl]-4-chloro-1-(2,2-difluoroethyl)indazol-3-yl]methanesulfonamide is sourced from PubChem (CID 135371903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).