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

C25H20ClF3N6O — CID 170775114

IUPAC8-chloro-2-[1-[(1S)-1-(3,3-difluorocyclobutyl)ethyl]pyrazol-4-yl]-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxaline
SMILESCc1nc2c(F)c(Oc3ccc4ncc(-c5cnn([C@@H](C)C6CC(F)(F)C6)c5)nc4c3Cl)ccc2[nH]1
InChIInChI=1S/C25H20ClF3N6O/c1-12(14-7-25(28,29)8-14)35-11-15(9-31-35)18-10-30-16-3-5-19(21(26)23(16)34-18)36-20-6-4-17-24(22(20)27)33-13(2)32-17/h3-6,9-12,14H,7-8H2,1-2H3,(H,32,33)/t12-/m0/s1
InChIKeyNTRSZFPUIOBQIQ-LBPRGKRZSA-N
MW512.92 g/mol
LogP6.87
Rot. Bonds5

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

8-chloro-2-[1-[(1S)-1-(3,3-difluorocyclobutyl)ethyl]pyrazol-4-yl]-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxaline (PubChem CID 170775114) has the molecular formula C25H20ClF3N6O and a molecular weight of 512.92 g/mol. Its IUPAC name is 8-chloro-2-[1-[(1S)-1-(3,3-difluorocyclobutyl)ethyl]pyrazol-4-yl]-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxaline.

Molecular Properties

Compound Name8-chloro-2-[1-[(1S)-1-(3,3-difluorocyclobutyl)ethyl]pyrazol-4-yl]-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxaline
PubChem CID170775114
Molecular FormulaC25H20ClF3N6O
Molecular Weight512.92 g/mol
Exact Mass512.13
IUPAC Name8-chloro-2-[1-[(1S)-1-(3,3-difluorocyclobutyl)ethyl]pyrazol-4-yl]-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxaline
SMILESCc1nc2c(F)c(Oc3ccc4ncc(-c5cnn([C@@H](C)C6CC(F)(F)C6)c5)nc4c3Cl)ccc2[nH]1
InChIInChI=1S/C25H20ClF3N6O/c1-12(14-7-25(28,29)8-14)35-11-15(9-31-35)18-10-30-16-3-5-19(21(26)23(16)34-18)36-20-6-4-17-24(22(20)27)33-13(2)32-17/h3-6,9-12,14H,7-8H2,1-2H3,(H,32,33)/t12-/m0/s1
InChIKeyNTRSZFPUIOBQIQ-LBPRGKRZSA-N
XLogP6.87
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.92
LogP ≤ 56.87
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-[(1S)-1-(3,3-difluorocyclobutyl)ethyl]pyrazol-4-yl]-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxaline?
The IUPAC name of 8-chloro-2-[1-[(1S)-1-(3,3-difluorocyclobutyl)ethyl]pyrazol-4-yl]-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxaline (CID 170775114) is 8-chloro-2-[1-[(1S)-1-(3,3-difluorocyclobutyl)ethyl]pyrazol-4-yl]-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxaline.
What is the SMILES notation for 8-chloro-2-[1-[(1S)-1-(3,3-difluorocyclobutyl)ethyl]pyrazol-4-yl]-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxaline?
The canonical SMILES for 8-chloro-2-[1-[(1S)-1-(3,3-difluorocyclobutyl)ethyl]pyrazol-4-yl]-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxaline is Cc1nc2c(F)c(Oc3ccc4ncc(-c5cnn([C@@H](C)C6CC(F)(F)C6)c5)nc4c3Cl)ccc2[nH]1.
What is the InChIKey of 8-chloro-2-[1-[(1S)-1-(3,3-difluorocyclobutyl)ethyl]pyrazol-4-yl]-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxaline?
The InChIKey is NTRSZFPUIOBQIQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C25H20ClF3N6O/c1-12(14-7-25(28,29)8-14)35-11-15(9-31-35)18-10-30-16-3-5-19(21(26)23(16)34-18)36-20-6-4-17-24(22(20)27)33-13(2)32-17/h3-6,9-12,14H,7-8H2,1-2H3,(H,32,33)/t12-/m0/s1.
What are the key properties of 8-chloro-2-[1-[(1S)-1-(3,3-difluorocyclobutyl)ethyl]pyrazol-4-yl]-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxaline?
8-chloro-2-[1-[(1S)-1-(3,3-difluorocyclobutyl)ethyl]pyrazol-4-yl]-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxaline has a molecular weight of 512.92 g/mol, XLogP of 6.87, 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-[(1S)-1-(3,3-difluorocyclobutyl)ethyl]pyrazol-4-yl]-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxaline is sourced from PubChem (CID 170775114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).