methyl 6-carbamimidoyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyridine-3-carboxylate

C17H14F3N5O2 — CID 175711504

IUPACmethyl 6-carbamimidoyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyridine-3-carboxylate
SMILES[H]/N=C(\N)c1ccc(C(=O)OC)c(-c2nc3cc(C(F)(F)F)ccc3n2C)n1
InChIInChI=1S/C17H14F3N5O2/c1-25-12-6-3-8(17(18,19)20)7-11(12)24-15(25)13-9(16(26)27-2)4-5-10(23-13)14(21)22/h3-7H,1-2H3,(H3,21,22)
InChIKeyCHIVWOIYHQZFPX-UHFFFAOYSA-N
MW377.33 g/mol
LogP2.72
Rot. Bonds3

About methyl 6-carbamimidoyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyridine-3-carboxylate

methyl 6-carbamimidoyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyridine-3-carboxylate (PubChem CID 175711504) has the molecular formula C17H14F3N5O2 and a molecular weight of 377.33 g/mol. Its IUPAC name is methyl 6-carbamimidoyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-carbamimidoyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyridine-3-carboxylate
PubChem CID175711504
Molecular FormulaC17H14F3N5O2
Molecular Weight377.33 g/mol
Exact Mass377.11
IUPAC Namemethyl 6-carbamimidoyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyridine-3-carboxylate
SMILES[H]/N=C(\N)c1ccc(C(=O)OC)c(-c2nc3cc(C(F)(F)F)ccc3n2C)n1
InChIInChI=1S/C17H14F3N5O2/c1-25-12-6-3-8(17(18,19)20)7-11(12)24-15(25)13-9(16(26)27-2)4-5-10(23-13)14(21)22/h3-7H,1-2H3,(H3,21,22)
InChIKeyCHIVWOIYHQZFPX-UHFFFAOYSA-N
XLogP2.72
TPSA106.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[(Z)-N'-hydroxycarbamimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate
CID 170365323
4,5-dimethyl-6-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyridine-2-carboxamide
CID 170367077
3-ethoxy-5-methylsulfonyl-6-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyridine-2-carboxamide
CID 175931774
methyl 2-methyl-3-[2-methyl-6-(trifluoromethyl)benzimidazol-1-yl]benzoate
CID 67129079
methyl 6-(trifluoromethyl)quinoline-2-carboxylate
CID 82245392
3-[2-amino-5-(trifluoromethyl)benzimidazol-1-yl]-N-methylpropanamide
CID 115502066
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
2-(5-ethylsulfonylpyrimidin-4-yl)-1-methyl-5-(trifluoromethyl)benzimidazole
CID 57345405
2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 84617334
methyl 4-[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]benzoate
CID 4915364
1-methyl-5-(trifluoromethyl)benzimidazole-2-carbaldehyde;hydrate
CID 135741274
methyl 3-[[2-(4-carbamimidoylphenyl)-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate
CID 19921160

Frequently Asked Questions

What is the IUPAC name of methyl 6-carbamimidoyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-carbamimidoyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyridine-3-carboxylate (CID 175711504) is methyl 6-carbamimidoyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-carbamimidoyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-carbamimidoyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyridine-3-carboxylate is [H]/N=C(\N)c1ccc(C(=O)OC)c(-c2nc3cc(C(F)(F)F)ccc3n2C)n1.
What is the InChIKey of methyl 6-carbamimidoyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyridine-3-carboxylate?
The InChIKey is CHIVWOIYHQZFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O2/c1-25-12-6-3-8(17(18,19)20)7-11(12)24-15(25)13-9(16(26)27-2)4-5-10(23-13)14(21)22/h3-7H,1-2H3,(H3,21,22).
What are the key properties of methyl 6-carbamimidoyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyridine-3-carboxylate?
methyl 6-carbamimidoyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyridine-3-carboxylate has a molecular weight of 377.33 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-carbamimidoyl-2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 175711504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).