2-chloro-6-[(4-chloro-2-methyl-1H-benzimidazol-5-yl)oxy]-3-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]quinoxaline

C24H18Cl2F2N6O — CID 175960052

About 2-chloro-6-[(4-chloro-2-methyl-1H-benzimidazol-5-yl)oxy]-3-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]quinoxaline

2-chloro-6-[(4-chloro-2-methyl-1H-benzimidazol-5-yl)oxy]-3-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]quinoxaline (PubChem CID 175960052) has the molecular formula C24H18Cl2F2N6O and a molecular weight of 515.35 g/mol. Its IUPAC name is 2-chloro-6-[(4-chloro-2-methyl-1H-benzimidazol-5-yl)oxy]-3-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]quinoxaline.

Molecular Properties

• Compound Name: 2-chloro-6-[(4-chloro-2-methyl-1H-benzimidazol-5-yl)oxy]-3-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]quinoxaline
• PubChem CID: 175960052
• Molecular Formula: C24H18Cl2F2N6O
• Molecular Weight: 515.35 g/mol
• Exact Mass: 514.09
• IUPAC Name: 2-chloro-6-[(4-chloro-2-methyl-1H-benzimidazol-5-yl)oxy]-3-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]quinoxaline
• SMILES: Cc1nc2c(Cl)c(Oc3ccc4nc(Cl)c(-c5cnn(CC6CC(F)(F)C6)c5)nc4c3)ccc2[nH]1
• InChI: InChI=1S/C24H18Cl2F2N6O/c1-12-30-17-4-5-19(20(25)22(17)31-12)35-15-2-3-16-18(6-15)32-21(23(26)33-16)14-9-29-34(11-14)10-13-7-24(27,28)8-13/h2-6,9,11,13H,7-8,10H2,1H3,(H,30,31)
• InChIKey: WHVATMUIZQPMRK-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.35
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(4-chloro-2-methyl-1H-benzimidazol-5-yl)oxy]-3-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]quinoxaline?

The IUPAC name of 2-chloro-6-[(4-chloro-2-methyl-1H-benzimidazol-5-yl)oxy]-3-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]quinoxaline (CID 175960052) is 2-chloro-6-[(4-chloro-2-methyl-1H-benzimidazol-5-yl)oxy]-3-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]quinoxaline.

What is the SMILES notation for 2-chloro-6-[(4-chloro-2-methyl-1H-benzimidazol-5-yl)oxy]-3-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]quinoxaline?

The canonical SMILES for 2-chloro-6-[(4-chloro-2-methyl-1H-benzimidazol-5-yl)oxy]-3-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]quinoxaline is Cc1nc2c(Cl)c(Oc3ccc4nc(Cl)c(-c5cnn(CC6CC(F)(F)C6)c5)nc4c3)ccc2[nH]1.

What is the InChIKey of 2-chloro-6-[(4-chloro-2-methyl-1H-benzimidazol-5-yl)oxy]-3-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]quinoxaline?

The InChIKey is WHVATMUIZQPMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F2N6O/c1-12-30-17-4-5-19(20(25)22(17)31-12)35-15-2-3-16-18(6-15)32-21(23(26)33-16)14-9-29-34(11-14)10-13-7-24(27,28)8-13/h2-6,9,11,13H,7-8,10H2,1H3,(H,30,31).

What are the key properties of 2-chloro-6-[(4-chloro-2-methyl-1H-benzimidazol-5-yl)oxy]-3-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]quinoxaline?

2-chloro-6-[(4-chloro-2-methyl-1H-benzimidazol-5-yl)oxy]-3-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]quinoxaline has a molecular weight of 515.35 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[(4-chloro-2-methyl-1H-benzimidazol-5-yl)oxy]-3-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]quinoxaline is sourced from PubChem (CID 175960052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).