methyl 1-[5-[(3-methyl-4-pyridinyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate

C21H17F3N6O2 — CID 24751232

IUPACmethyl 1-[5-[(3-methyl-4-pyridinyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NCc2ccncc2C)cn1
InChIInChI=1S/C21H17F3N6O2/c1-12-8-25-6-5-14(12)9-26-17-10-28-18(11-27-17)30-16-4-3-13(19(31)32-2)7-15(16)29-20(30)21(22,23)24/h3-8,10-11H,9H2,1-2H3,(H,26,27)
InChIKeyHMTFVPUTHFJBRM-UHFFFAOYSA-N
MW442.40 g/mol
LogP3.94
Rot. Bonds5

About methyl 1-[5-[(3-methyl-4-pyridinyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate

methyl 1-[5-[(3-methyl-4-pyridinyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate (PubChem CID 24751232) has the molecular formula C21H17F3N6O2 and a molecular weight of 442.40 g/mol. Its IUPAC name is methyl 1-[5-[(3-methyl-4-pyridinyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[(3-methyl-4-pyridinyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate
PubChem CID24751232
Molecular FormulaC21H17F3N6O2
Molecular Weight442.40 g/mol
Exact Mass442.14
IUPAC Namemethyl 1-[5-[(3-methyl-4-pyridinyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NCc2ccncc2C)cn1
InChIInChI=1S/C21H17F3N6O2/c1-12-8-25-6-5-14(12)9-26-17-10-28-18(11-27-17)30-16-4-3-13(19(31)32-2)7-15(16)29-20(30)21(22,23)24/h3-8,10-11H,9H2,1-2H3,(H,26,27)
InChIKeyHMTFVPUTHFJBRM-UHFFFAOYSA-N
XLogP3.94
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 1-[5-[(3-methyl-4-pyridinyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[(3-methyl-4-pyridinyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[5-[(3-methyl-4-pyridinyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate (CID 24751232) is methyl 1-[5-[(3-methyl-4-pyridinyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[5-[(3-methyl-4-pyridinyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[5-[(3-methyl-4-pyridinyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NCc2ccncc2C)cn1.
What is the InChIKey of methyl 1-[5-[(3-methyl-4-pyridinyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate?
The InChIKey is HMTFVPUTHFJBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O2/c1-12-8-25-6-5-14(12)9-26-17-10-28-18(11-27-17)30-16-4-3-13(19(31)32-2)7-15(16)29-20(30)21(22,23)24/h3-8,10-11H,9H2,1-2H3,(H,26,27).
What are the key properties of methyl 1-[5-[(3-methyl-4-pyridinyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate?
methyl 1-[5-[(3-methyl-4-pyridinyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate has a molecular weight of 442.40 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[(3-methyl-4-pyridinyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 24751232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).