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

C27H16ClF6N5O4 — CID 162010161

IUPACmethyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Cl)cc1-c1ccc(C(F)(F)F)nc1.[C-]#[N+]c1cc(-c2ccc(C(F)(F)F)nc2)c(C(=O)OC)cn1
InChIInChI=1S/C14H8F3N3O2.C13H8ClF3N2O2/c1-18-12-5-9(10(7-20-12)13(21)22-2)8-3-4-11(19-6-8)14(15,16)17;1-21-12(20)9-6-19-11(14)4-8(9)7-2-3-10(18-5-7)13(15,16)17/h3-7H,2H3;2-6H,1H3
InChIKeyYTIZOSHYPXZCBV-UHFFFAOYSA-N
MW623.90 g/mol
LogP7.10
Rot. Bonds4

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

methyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 162010161) has the molecular formula C27H16ClF6N5O4 and a molecular weight of 623.90 g/mol. Its IUPAC name is methyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
PubChem CID162010161
Molecular FormulaC27H16ClF6N5O4
Molecular Weight623.90 g/mol
Exact Mass623.08
IUPAC Namemethyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Cl)cc1-c1ccc(C(F)(F)F)nc1.[C-]#[N+]c1cc(-c2ccc(C(F)(F)F)nc2)c(C(=O)OC)cn1
InChIInChI=1S/C14H8F3N3O2.C13H8ClF3N2O2/c1-18-12-5-9(10(7-20-12)13(21)22-2)8-3-4-11(19-6-8)14(15,16)17;1-21-12(20)9-6-19-11(14)4-8(9)7-2-3-10(18-5-7)13(15,16)17/h3-7H,2H3;2-6H,1H3
InChIKeyYTIZOSHYPXZCBV-UHFFFAOYSA-N
XLogP7.10
TPSA108.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.90
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

Methyl 6-[4-[6-(3-chloro-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
CID 59191615
Ethyl 4-chloro-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 19374358
(6,6-Difluoro-5-methylhex-5-enyl) 4-chloro-7-methyl-1,8-naphthyridine-3-carboxylate
CID 23020303
6-[5-[2-(3-chloro-4-fluorophenyl)-6-[(3S)-3-methylmorpholin-4-yl]pyridin-4-yl]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 59737819
6-[5-[2-(3-chloro-4-fluorophenyl)-6-[(3R)-3-methylmorpholin-4-yl]pyridin-4-yl]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 59737827
Ethyl 5-chloro-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 66602458
6-[5-[2-(3-Chloro-4-fluorophenyl)-6-(3-methylmorpholin-4-yl)pyridin-4-yl]pyridin-2-yl]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 71093958
methyl 6-[3-chloro-4-[3-(2-chloropyridin-4-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-N-(5-methoxycarbonylpyridin-2-yl)anilino]pyridine-3-carboxylate
CID 87114442
Methyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 87802068
Methyl 2'-(4-chloro-2-fluorophenyl)-2,4'-bipyridine-3-carboxylate
CID 90039857
Methyl 6-chloro-4-[6-(trifluoromethyl)pyridin-3-yl]pyridine-3-carboxylate
CID 118008281
Methyl 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate
CID 124123790

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate (CID 162010161) is methyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate is COC(=O)c1cnc(Cl)cc1-c1ccc(C(F)(F)F)nc1.[C-]#[N+]c1cc(-c2ccc(C(F)(F)F)nc2)c(C(=O)OC)cn1.
What is the InChIKey of methyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is YTIZOSHYPXZCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O2.C13H8ClF3N2O2/c1-18-12-5-9(10(7-20-12)13(21)22-2)8-3-4-11(19-6-8)14(15,16)17;1-21-12(20)9-6-19-11(14)4-8(9)7-2-3-10(18-5-7)13(15,16)17/h3-7H,2H3;2-6H,1H3.
What are the key properties of methyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
methyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 623.90 g/mol, XLogP of 7.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 162010161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).