methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride

C28H21ClF6N6O4 — CID 157385470

IUPACmethyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1cnc(CN)cc1-c1ccc(C(F)(F)F)nc1.Cl.[C-]#[N+]c1cc(-c2ccc(C(F)(F)F)nc2)c(C(=O)OC)cn1
InChIInChI=1S/C14H8F3N3O2.C14H12F3N3O2.ClH/c1-18-12-5-9(10(7-20-12)13(21)22-2)8-3-4-11(19-6-8)14(15,16)17;1-22-13(21)11-7-19-9(5-18)4-10(11)8-2-3-12(20-6-8)14(15,16)17;/h3-7H,2H3;2-4,6-7H,5,18H2,1H3;1H
InChIKeyBEYMKKHDXFUMTK-UHFFFAOYSA-N
MW654.96 g/mol
LogP6.33
Rot. Bonds5

About methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride

methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride (PubChem CID 157385470) has the molecular formula C28H21ClF6N6O4 and a molecular weight of 654.96 g/mol. Its IUPAC name is methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride
PubChem CID157385470
Molecular FormulaC28H21ClF6N6O4
Molecular Weight654.96 g/mol
Exact Mass654.12
IUPAC Namemethyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1cnc(CN)cc1-c1ccc(C(F)(F)F)nc1.Cl.[C-]#[N+]c1cc(-c2ccc(C(F)(F)F)nc2)c(C(=O)OC)cn1
InChIInChI=1S/C14H8F3N3O2.C14H12F3N3O2.ClH/c1-18-12-5-9(10(7-20-12)13(21)22-2)8-3-4-11(19-6-8)14(15,16)17;1-22-13(21)11-7-19-9(5-18)4-10(11)8-2-3-12(20-6-8)14(15,16)17;/h3-7H,2H3;2-4,6-7H,5,18H2,1H3;1H
InChIKeyBEYMKKHDXFUMTK-UHFFFAOYSA-N
XLogP6.33
TPSA134.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.96
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride with MolForge

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Related Compounds

5-Cyano-2-phenyl-6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinecarboxylic acid ethyl ester
CID 1489435
Ethyl 6-(2-amino-4-pyridinyl)-4-[[4-(piperidin-1-ylmethyl)cyclohexyl]amino]-1,5-naphthyridine-3-carboxylate
CID 156019572
butyl 6-[(2R)-4-(4,5-dimethyl-6-pyridin-3-ylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
CID 59191471
butyl 6-[(2R)-4-(4,5-dimethyl-6-pyridin-4-ylpyridazin-3-yl)-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
CID 59191503
butyl 6-[(2R)-4-[6-(6-fluoro-3-pyridinyl)-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
CID 59191654
Ethyl 2-amino-5-(4-pyridinyl)-6-trifluoromethyl-3-pyridinecarboxylate
CID 9995587
Ethyl 2-amino-5-quinolin-4-yl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 10021473
Ethyl 2-amino-6-(1,1,2,2,2-pentafluoroethyl)-5-pyridin-4-ylpyridine-3-carboxylate
CID 10473722
5-[1-(2,5-Difluorobenzyl)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl]-nicotinic acid ethyl ester
CID 24853333
Methyl 2-amino-6-[3-(trifluoromethyl)pyridin-2-yl]pyridine-3-carboxylate
CID 57561083
6-(4-tert-Butoxycarbonyl-piperazin-1-yl)-2'-fluoro-[2,4']-bipyridinyl-5-carboxylic acid ethyl ester
CID 58229727
4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[5-(methoxymethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide
CID 58439926

Frequently Asked Questions

What is the IUPAC name of methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride (CID 157385470) is methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride is COC(=O)c1cnc(CN)cc1-c1ccc(C(F)(F)F)nc1.Cl.[C-]#[N+]c1cc(-c2ccc(C(F)(F)F)nc2)c(C(=O)OC)cn1.
What is the InChIKey of methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride?
The InChIKey is BEYMKKHDXFUMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O2.C14H12F3N3O2.ClH/c1-18-12-5-9(10(7-20-12)13(21)22-2)8-3-4-11(19-6-8)14(15,16)17;1-22-13(21)11-7-19-9(5-18)4-10(11)8-2-3-12(20-6-8)14(15,16)17;/h3-7H,2H3;2-4,6-7H,5,18H2,1H3;1H.
What are the key properties of methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride?
methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride has a molecular weight of 654.96 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 157385470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).