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

C26H23ClF2N6O — CID 164870549

IUPAC8-chloro-2-[1-(4,4-difluoro-1-methylcyclohexyl)pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline
SMILESCc1nc2ccc(Oc3ccc4ncc(-c5cnn(C6(C)CCC(F)(F)CC6)c5)nc4c3Cl)cc2[nH]1
InChIInChI=1S/C26H23ClF2N6O/c1-15-32-18-4-3-17(11-20(18)33-15)36-22-6-5-19-24(23(22)27)34-21(13-30-19)16-12-31-35(14-16)25(2)7-9-26(28,29)10-8-25/h3-6,11-14H,7-10H2,1-2H3,(H,32,33)
InChIKeyKKAWKYCXIYSDBS-UHFFFAOYSA-N
MW508.96 g/mol
LogP7.05
Rot. Bonds4

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

8-chloro-2-[1-(4,4-difluoro-1-methylcyclohexyl)pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline (PubChem CID 164870549) has the molecular formula C26H23ClF2N6O and a molecular weight of 508.96 g/mol. Its IUPAC name is 8-chloro-2-[1-(4,4-difluoro-1-methylcyclohexyl)pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline.

Molecular Properties

Compound Name8-chloro-2-[1-(4,4-difluoro-1-methylcyclohexyl)pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline
PubChem CID164870549
Molecular FormulaC26H23ClF2N6O
Molecular Weight508.96 g/mol
Exact Mass508.16
IUPAC Name8-chloro-2-[1-(4,4-difluoro-1-methylcyclohexyl)pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline
SMILESCc1nc2ccc(Oc3ccc4ncc(-c5cnn(C6(C)CCC(F)(F)CC6)c5)nc4c3Cl)cc2[nH]1
InChIInChI=1S/C26H23ClF2N6O/c1-15-32-18-4-3-17(11-20(18)33-15)36-22-6-5-19-24(23(22)27)34-21(13-30-19)16-12-31-35(14-16)25(2)7-9-26(28,29)10-8-25/h3-6,11-14H,7-10H2,1-2H3,(H,32,33)
InChIKeyKKAWKYCXIYSDBS-UHFFFAOYSA-N
XLogP7.05
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.96
LogP ≤ 57.05
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-(4,4-difluoro-1-methylcyclohexyl)pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline?
The IUPAC name of 8-chloro-2-[1-(4,4-difluoro-1-methylcyclohexyl)pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline (CID 164870549) is 8-chloro-2-[1-(4,4-difluoro-1-methylcyclohexyl)pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline.
What is the SMILES notation for 8-chloro-2-[1-(4,4-difluoro-1-methylcyclohexyl)pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline?
The canonical SMILES for 8-chloro-2-[1-(4,4-difluoro-1-methylcyclohexyl)pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline is Cc1nc2ccc(Oc3ccc4ncc(-c5cnn(C6(C)CCC(F)(F)CC6)c5)nc4c3Cl)cc2[nH]1.
What is the InChIKey of 8-chloro-2-[1-(4,4-difluoro-1-methylcyclohexyl)pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline?
The InChIKey is KKAWKYCXIYSDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF2N6O/c1-15-32-18-4-3-17(11-20(18)33-15)36-22-6-5-19-24(23(22)27)34-21(13-30-19)16-12-31-35(14-16)25(2)7-9-26(28,29)10-8-25/h3-6,11-14H,7-10H2,1-2H3,(H,32,33).
What are the key properties of 8-chloro-2-[1-(4,4-difluoro-1-methylcyclohexyl)pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline?
8-chloro-2-[1-(4,4-difluoro-1-methylcyclohexyl)pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline has a molecular weight of 508.96 g/mol, XLogP of 7.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[1-(4,4-difluoro-1-methylcyclohexyl)pyrazol-4-yl]-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxaline is sourced from PubChem (CID 164870549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).