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

C24H18ClF3N6O — CID 170562321

IUPAC2-chloro-3-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]-6-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxaline
SMILESCc1nc2c(F)c(Oc3ccc4nc(Cl)c(-c5cnn(CC6CC(F)(F)C6)c5)nc4c3)ccc2[nH]1
InChIInChI=1S/C24H18ClF3N6O/c1-12-30-17-4-5-19(20(26)22(17)31-12)35-15-2-3-16-18(6-15)32-21(23(25)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)
InChIKeyCJXUDHJZHABETI-UHFFFAOYSA-N
MW498.90 g/mol
LogP6.31
Rot. Bonds5

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

2-chloro-3-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]-6-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxaline (PubChem CID 170562321) has the molecular formula C24H18ClF3N6O and a molecular weight of 498.90 g/mol. Its IUPAC name is 2-chloro-3-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]-6-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxaline.

Molecular Properties

Compound Name2-chloro-3-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]-6-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxaline
PubChem CID170562321
Molecular FormulaC24H18ClF3N6O
Molecular Weight498.90 g/mol
Exact Mass498.12
IUPAC Name2-chloro-3-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]-6-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxaline
SMILESCc1nc2c(F)c(Oc3ccc4nc(Cl)c(-c5cnn(CC6CC(F)(F)C6)c5)nc4c3)ccc2[nH]1
InChIInChI=1S/C24H18ClF3N6O/c1-12-30-17-4-5-19(20(26)22(17)31-12)35-15-2-3-16-18(6-15)32-21(23(25)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)
InChIKeyCJXUDHJZHABETI-UHFFFAOYSA-N
XLogP6.31
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.90
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Raf265
CID 11656518
(4-chloro-3-trifluoromethyl-phenyl)-[6-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-1H-benzimidazol-2-yl]-amine
CID 17755115
1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine
CID 16064449
N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl]oxybenzimidazol-2-amine
CID 16064891
N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-5-[2-(5-methyl-1H-imidazol-2-yl)pyridin-4-yl]oxybenzimidazol-2-amine
CID 16064893
RAF-265 derivative
CID 23654923
N-methyl(5-(3-(5-(trifluoromethoxy)-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-3-yl)methanamine
CID 135497834
6-methoxy-2-(4-(2-(4-methylpyridin-3-yl)vinyl)-1H-pyrazol-3-yl)-1H-benzo[d]imidazole
CID 135620673
5-(2-(3-(6-methoxy-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)vinyl)nicotinonitrile
CID 135620674
6-methoxy-2-(4-(2-(5-methoxypyridin-3-yl)vinyl)-1H-pyrazol-3-yl)-1H-benzo[d]imidazole
CID 135620677
4-(2-(3-(6-methoxy-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)vinyl)isoquinoline
CID 135620680
N-((5-(2-(3-(6-methoxy-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)vinyl)pyridin-3-yl)methyl)ethanamine
CID 135723775

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]-6-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxaline?
The IUPAC name of 2-chloro-3-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]-6-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxaline (CID 170562321) is 2-chloro-3-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]-6-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxaline.
What is the SMILES notation for 2-chloro-3-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]-6-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxaline?
The canonical SMILES for 2-chloro-3-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]-6-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxaline is Cc1nc2c(F)c(Oc3ccc4nc(Cl)c(-c5cnn(CC6CC(F)(F)C6)c5)nc4c3)ccc2[nH]1.
What is the InChIKey of 2-chloro-3-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]-6-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxaline?
The InChIKey is CJXUDHJZHABETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N6O/c1-12-30-17-4-5-19(20(26)22(17)31-12)35-15-2-3-16-18(6-15)32-21(23(25)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-3-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]-6-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxaline?
2-chloro-3-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]-6-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxaline has a molecular weight of 498.90 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]-6-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxaline is sourced from PubChem (CID 170562321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).