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

C20H14F4N6O2 — CID 24751231

IUPACmethyl 1-[5-[(3-fluoro-4-pyridinyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NCc2ccncc2F)cn1
InChIInChI=1S/C20H14F4N6O2/c1-32-18(31)11-2-3-15-14(6-11)29-19(20(22,23)24)30(15)17-10-27-16(9-28-17)26-7-12-4-5-25-8-13(12)21/h2-6,8-10H,7H2,1H3,(H,26,27)
InChIKeyNBJYBAUFSSGQCW-UHFFFAOYSA-N
MW446.36 g/mol
LogP3.77
Rot. Bonds5

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

methyl 1-[5-[(3-fluoro-4-pyridinyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate (PubChem CID 24751231) has the molecular formula C20H14F4N6O2 and a molecular weight of 446.36 g/mol. Its IUPAC name is methyl 1-[5-[(3-fluoro-4-pyridinyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[(3-fluoro-4-pyridinyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate
PubChem CID24751231
Molecular FormulaC20H14F4N6O2
Molecular Weight446.36 g/mol
Exact Mass446.11
IUPAC Namemethyl 1-[5-[(3-fluoro-4-pyridinyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NCc2ccncc2F)cn1
InChIInChI=1S/C20H14F4N6O2/c1-32-18(31)11-2-3-15-14(6-11)29-19(20(22,23)24)30(15)17-10-27-16(9-28-17)26-7-12-4-5-25-8-13(12)21/h2-6,8-10H,7H2,1H3,(H,26,27)
InChIKeyNBJYBAUFSSGQCW-UHFFFAOYSA-N
XLogP3.77
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[(3-fluoro-4-pyridinyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[5-[(3-fluoro-4-pyridinyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate (CID 24751231) is methyl 1-[5-[(3-fluoro-4-pyridinyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[5-[(3-fluoro-4-pyridinyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[5-[(3-fluoro-4-pyridinyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NCc2ccncc2F)cn1.
What is the InChIKey of methyl 1-[5-[(3-fluoro-4-pyridinyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate?
The InChIKey is NBJYBAUFSSGQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N6O2/c1-32-18(31)11-2-3-15-14(6-11)29-19(20(22,23)24)30(15)17-10-27-16(9-28-17)26-7-12-4-5-25-8-13(12)21/h2-6,8-10H,7H2,1H3,(H,26,27).
What are the key properties of methyl 1-[5-[(3-fluoro-4-pyridinyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate?
methyl 1-[5-[(3-fluoro-4-pyridinyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate has a molecular weight of 446.36 g/mol, XLogP of 3.77, 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-fluoro-4-pyridinyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 24751231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).