methyl 5-cyano-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate

C14H11F5N2O2 — CID 22668876

IUPACmethyl 5-cyano-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C#N)c1CC1CC1
InChIInChI=1S/C14H11F5N2O2/c1-23-13(22)9-7(4-6-2-3-6)8(5-20)11(14(17,18)19)21-10(9)12(15)16/h6,12H,2-4H2,1H3
InChIKeyVFCPPQJEENGIOD-UHFFFAOYSA-N
MW334.24 g/mol
LogP3.65
Rot. Bonds4

About methyl 5-cyano-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate

methyl 5-cyano-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 22668876) has the molecular formula C14H11F5N2O2 and a molecular weight of 334.24 g/mol. Its IUPAC name is methyl 5-cyano-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID22668876
Molecular FormulaC14H11F5N2O2
Molecular Weight334.24 g/mol
Exact Mass334.07
IUPAC Namemethyl 5-cyano-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C#N)c1CC1CC1
InChIInChI=1S/C14H11F5N2O2/c1-23-13(22)9-7(4-6-2-3-6)8(5-20)11(14(17,18)19)21-10(9)12(15)16/h6,12H,2-4H2,1H3
InChIKeyVFCPPQJEENGIOD-UHFFFAOYSA-N
XLogP3.65
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-cyano-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 5-[cyano(oxolan-2-ylidene)methyl]-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 86746204
methyl 5-(1-bromo-2,2-dimethoxyethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668796
2-[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoacetic acid
CID 57258105
6-(difluoromethyl)-5-methoxycarbonyl-4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 88600987
methyl 5-(2-chloro-2-oxoacetyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 174519418
methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(oxolan-2-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668859
methyl 2-(difluoromethyl)-5-[[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]sulfanylcarbonyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668788
methyl 5-amino-2-(difluoromethyl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 174316175
methyl 5-bromo-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylate
CID 15117644
4-(aziridin-1-yl)-6-(difluoromethyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 88600985
methyl 3-cyano-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-4-carboxylate
CID 133106210
methyl 4-cyano-2-(difluoromethyl)-6-iodopyridine-3-carboxylate
CID 130077676

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate (CID 22668876) is methyl 5-cyano-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C#N)c1CC1CC1.
What is the InChIKey of methyl 5-cyano-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is VFCPPQJEENGIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F5N2O2/c1-23-13(22)9-7(4-6-2-3-6)8(5-20)11(14(17,18)19)21-10(9)12(15)16/h6,12H,2-4H2,1H3.
What are the key properties of methyl 5-cyano-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
methyl 5-cyano-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 334.24 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 22668876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).