8-chloro-2-[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline

C25H22ClF2N7O — CID 164870548

About 8-chloro-2-[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline

8-chloro-2-[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline (PubChem CID 164870548) has the molecular formula C25H22ClF2N7O and a molecular weight of 509.95 g/mol. Its IUPAC name is 8-chloro-2-[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline.

Molecular Properties

• Compound Name: 8-chloro-2-[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline
• PubChem CID: 164870548
• Molecular Formula: C25H22ClF2N7O
• Molecular Weight: 509.95 g/mol
• Exact Mass: 509.15
• IUPAC Name: 8-chloro-2-[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline
• SMILES: Cc1nc2ccc(Oc3ccc4ncc(-c5cnn(CCN6CCC(F)(F)C6)c5)nc4c3Cl)cc2[nH]1
• InChI: InChI=1S/C25H22ClF2N7O/c1-15-31-18-3-2-17(10-20(18)32-15)36-22-5-4-19-24(23(22)26)33-21(12-29-19)16-11-30-35(13-16)9-8-34-7-6-25(27,28)14-34/h2-5,10-13H,6-9,14H2,1H3,(H,31,32)
• InChIKey: ZGXMOPLJXLUREO-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 84.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.95
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline?

The IUPAC name of 8-chloro-2-[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline (CID 164870548) is 8-chloro-2-[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline.

What is the SMILES notation for 8-chloro-2-[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline?

The canonical SMILES for 8-chloro-2-[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline is Cc1nc2ccc(Oc3ccc4ncc(-c5cnn(CCN6CCC(F)(F)C6)c5)nc4c3Cl)cc2[nH]1.

What is the InChIKey of 8-chloro-2-[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline?

The InChIKey is ZGXMOPLJXLUREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2N7O/c1-15-31-18-3-2-17(10-20(18)32-15)36-22-5-4-19-24(23(22)26)33-21(12-29-19)16-11-30-35(13-16)9-8-34-7-6-25(27,28)14-34/h2-5,10-13H,6-9,14H2,1H3,(H,31,32).

What are the key properties of 8-chloro-2-[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline?

8-chloro-2-[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline has a molecular weight of 509.95 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-2-[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline is sourced from PubChem (CID 164870548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).