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

C27H25ClF2N6O — CID 170775098

IUPAC8-chloro-2-[1-[(1R)-1-(4,4-difluorocyclohexyl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline
SMILESCc1nc2ccc(Oc3ccc4ncc(-c5cnn([C@H](C)C6CCC(F)(F)CC6)c5)nc4c3Cl)cc2[nH]1
InChIInChI=1S/C27H25ClF2N6O/c1-15(17-7-9-27(29,30)10-8-17)36-14-18(12-32-36)23-13-31-21-5-6-24(25(28)26(21)35-23)37-19-3-4-20-22(11-19)34-16(2)33-20/h3-6,11-15,17H,7-10H2,1-2H3,(H,33,34)/t15-/m1/s1
InChIKeyXFICUJRBVVCLBY-OAHLLOKOSA-N
MW522.99 g/mol
LogP7.51
Rot. Bonds5

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

8-chloro-2-[1-[(1R)-1-(4,4-difluorocyclohexyl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline (PubChem CID 170775098) has the molecular formula C27H25ClF2N6O and a molecular weight of 522.99 g/mol. Its IUPAC name is 8-chloro-2-[1-[(1R)-1-(4,4-difluorocyclohexyl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline.

Molecular Properties

Compound Name8-chloro-2-[1-[(1R)-1-(4,4-difluorocyclohexyl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline
PubChem CID170775098
Molecular FormulaC27H25ClF2N6O
Molecular Weight522.99 g/mol
Exact Mass522.17
IUPAC Name8-chloro-2-[1-[(1R)-1-(4,4-difluorocyclohexyl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline
SMILESCc1nc2ccc(Oc3ccc4ncc(-c5cnn([C@H](C)C6CCC(F)(F)CC6)c5)nc4c3Cl)cc2[nH]1
InChIInChI=1S/C27H25ClF2N6O/c1-15(17-7-9-27(29,30)10-8-17)36-14-18(12-32-36)23-13-31-21-5-6-24(25(28)26(21)35-23)37-19-3-4-20-22(11-19)34-16(2)33-20/h3-6,11-15,17H,7-10H2,1-2H3,(H,33,34)/t15-/m1/s1
InChIKeyXFICUJRBVVCLBY-OAHLLOKOSA-N
XLogP7.51
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.99
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[1-[(1R)-1-(4,4-difluorocyclohexyl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline?
The IUPAC name of 8-chloro-2-[1-[(1R)-1-(4,4-difluorocyclohexyl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline (CID 170775098) is 8-chloro-2-[1-[(1R)-1-(4,4-difluorocyclohexyl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline.
What is the SMILES notation for 8-chloro-2-[1-[(1R)-1-(4,4-difluorocyclohexyl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline?
The canonical SMILES for 8-chloro-2-[1-[(1R)-1-(4,4-difluorocyclohexyl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline is Cc1nc2ccc(Oc3ccc4ncc(-c5cnn([C@H](C)C6CCC(F)(F)CC6)c5)nc4c3Cl)cc2[nH]1.
What is the InChIKey of 8-chloro-2-[1-[(1R)-1-(4,4-difluorocyclohexyl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline?
The InChIKey is XFICUJRBVVCLBY-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H25ClF2N6O/c1-15(17-7-9-27(29,30)10-8-17)36-14-18(12-32-36)23-13-31-21-5-6-24(25(28)26(21)35-23)37-19-3-4-20-22(11-19)34-16(2)33-20/h3-6,11-15,17H,7-10H2,1-2H3,(H,33,34)/t15-/m1/s1.
What are the key properties of 8-chloro-2-[1-[(1R)-1-(4,4-difluorocyclohexyl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline?
8-chloro-2-[1-[(1R)-1-(4,4-difluorocyclohexyl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline has a molecular weight of 522.99 g/mol, XLogP of 7.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[1-[(1R)-1-(4,4-difluorocyclohexyl)ethyl]pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline is sourced from PubChem (CID 170775098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).