1-ethyl-6-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-N-[[4-[5-(trifluoromethyl)pyrazin-2-yl]oxyphenyl]methyl]benzimidazol-2-amine

C27H23F6N7O — CID 159369478

IUPAC1-ethyl-6-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-N-[[4-[5-(trifluoromethyl)pyrazin-2-yl]oxyphenyl]methyl]benzimidazol-2-amine
SMILESCCn1c(NCc2ccc(Oc3cnc(C(F)(F)F)cn3)cc2)nc2ccc(Cc3cc(C(F)(F)F)n(C)n3)cc21
InChIInChI=1S/C27H23F6N7O/c1-3-40-21-11-17(10-18-12-23(27(31,32)33)39(2)38-18)6-9-20(21)37-25(40)36-13-16-4-7-19(8-5-16)41-24-15-34-22(14-35-24)26(28,29)30/h4-9,11-12,14-15H,3,10,13H2,1-2H3,(H,36,37)
InChIKeyLJOHADAUBZOQQR-UHFFFAOYSA-N
MW575.52 g/mol
LogP6.61
Rot. Bonds8

About 1-ethyl-6-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-N-[[4-[5-(trifluoromethyl)pyrazin-2-yl]oxyphenyl]methyl]benzimidazol-2-amine

1-ethyl-6-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-N-[[4-[5-(trifluoromethyl)pyrazin-2-yl]oxyphenyl]methyl]benzimidazol-2-amine (PubChem CID 159369478) has the molecular formula C27H23F6N7O and a molecular weight of 575.52 g/mol. Its IUPAC name is 1-ethyl-6-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-N-[[4-[5-(trifluoromethyl)pyrazin-2-yl]oxyphenyl]methyl]benzimidazol-2-amine.

Molecular Properties

Compound Name1-ethyl-6-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-N-[[4-[5-(trifluoromethyl)pyrazin-2-yl]oxyphenyl]methyl]benzimidazol-2-amine
PubChem CID159369478
Molecular FormulaC27H23F6N7O
Molecular Weight575.52 g/mol
Exact Mass575.19
IUPAC Name1-ethyl-6-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-N-[[4-[5-(trifluoromethyl)pyrazin-2-yl]oxyphenyl]methyl]benzimidazol-2-amine
SMILESCCn1c(NCc2ccc(Oc3cnc(C(F)(F)F)cn3)cc2)nc2ccc(Cc3cc(C(F)(F)F)n(C)n3)cc21
InChIInChI=1S/C27H23F6N7O/c1-3-40-21-11-17(10-18-12-23(27(31,32)33)39(2)38-18)6-9-20(21)37-25(40)36-13-16-4-7-19(8-5-16)41-24-15-34-22(14-35-24)26(28,29)30/h4-9,11-12,14-15H,3,10,13H2,1-2H3,(H,36,37)
InChIKeyLJOHADAUBZOQQR-UHFFFAOYSA-N
XLogP6.61
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.52
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-ethyl-6-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-N-[[4-[5-(trifluoromethyl)pyrazin-2-yl]oxyphenyl]methyl]benzimidazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-2-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine
CID 118858431
2-[6-amino-2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]benzimidazol-1-yl]ethanol
CID 118859085
3-methyl-5-N-(oxetan-3-yl)-2-N-[[4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine
CID 118859184
1-methyl-6-(oxetan-3-ylmethyl)-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzimidazol-2-amine
CID 159591714
1-ethyl-2-N-[(4-methoxyphenyl)methyl]benzimidazole-2,5-diamine
CID 73442424
3-ethyl-2-N-[[2-fluoro-4-[5-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methyl]-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine
CID 129228386
2-[[2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]-2-methylpropanoic acid
CID 129228507
N-[[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1-methyl-6-(oxetan-3-ylmethyl)benzimidazol-2-amine
CID 159753280
1-ethyl-6-fluoro-2-(4-pyrazin-2-yloxyphenyl)benzimidazole
CID 138038624
N-[[5-[(5-chloro-2-pyridinyl)oxy]-2-pyridinyl]methyl]-1-methyl-6-(oxetan-3-ylmethyl)benzimidazol-2-amine
CID 159804956
N-[(4-tert-butylphenyl)methyl]-6-chloro-1-[4-(2,2,2-trifluoroethoxy)phenyl]benzimidazol-2-amine
CID 69242029
2-N-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-3-methyl-5-N-(1H-pyrazol-5-yl)benzimidazole-2,5-diamine
CID 129228526

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-N-[[4-[5-(trifluoromethyl)pyrazin-2-yl]oxyphenyl]methyl]benzimidazol-2-amine?
The IUPAC name of 1-ethyl-6-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-N-[[4-[5-(trifluoromethyl)pyrazin-2-yl]oxyphenyl]methyl]benzimidazol-2-amine (CID 159369478) is 1-ethyl-6-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-N-[[4-[5-(trifluoromethyl)pyrazin-2-yl]oxyphenyl]methyl]benzimidazol-2-amine.
What is the SMILES notation for 1-ethyl-6-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-N-[[4-[5-(trifluoromethyl)pyrazin-2-yl]oxyphenyl]methyl]benzimidazol-2-amine?
The canonical SMILES for 1-ethyl-6-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-N-[[4-[5-(trifluoromethyl)pyrazin-2-yl]oxyphenyl]methyl]benzimidazol-2-amine is CCn1c(NCc2ccc(Oc3cnc(C(F)(F)F)cn3)cc2)nc2ccc(Cc3cc(C(F)(F)F)n(C)n3)cc21.
What is the InChIKey of 1-ethyl-6-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-N-[[4-[5-(trifluoromethyl)pyrazin-2-yl]oxyphenyl]methyl]benzimidazol-2-amine?
The InChIKey is LJOHADAUBZOQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6N7O/c1-3-40-21-11-17(10-18-12-23(27(31,32)33)39(2)38-18)6-9-20(21)37-25(40)36-13-16-4-7-19(8-5-16)41-24-15-34-22(14-35-24)26(28,29)30/h4-9,11-12,14-15H,3,10,13H2,1-2H3,(H,36,37).
What are the key properties of 1-ethyl-6-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-N-[[4-[5-(trifluoromethyl)pyrazin-2-yl]oxyphenyl]methyl]benzimidazol-2-amine?
1-ethyl-6-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-N-[[4-[5-(trifluoromethyl)pyrazin-2-yl]oxyphenyl]methyl]benzimidazol-2-amine has a molecular weight of 575.52 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-N-[[4-[5-(trifluoromethyl)pyrazin-2-yl]oxyphenyl]methyl]benzimidazol-2-amine is sourced from PubChem (CID 159369478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).