methyl 5-[cyano(oxolan-2-ylidene)methyl]-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate

C19H17F5N2O3 — CID 86746204

IUPACmethyl 5-[cyano(oxolan-2-ylidene)methyl]-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(C#N)=C2CCCO2)c1CC1CC1
InChIInChI=1S/C19H17F5N2O3/c1-28-18(27)14-10(7-9-4-5-9)13(11(8-25)12-3-2-6-29-12)16(19(22,23)24)26-15(14)17(20)21/h9,17H,2-7H2,1H3
InChIKeyNEBFXOZGVGIGIF-UHFFFAOYSA-N
MW416.35 g/mol
LogP4.82
Rot. Bonds5

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

methyl 5-[cyano(oxolan-2-ylidene)methyl]-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 86746204) has the molecular formula C19H17F5N2O3 and a molecular weight of 416.35 g/mol. Its IUPAC name is methyl 5-[cyano(oxolan-2-ylidene)methyl]-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[cyano(oxolan-2-ylidene)methyl]-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID86746204
Molecular FormulaC19H17F5N2O3
Molecular Weight416.35 g/mol
Exact Mass416.12
IUPAC Namemethyl 5-[cyano(oxolan-2-ylidene)methyl]-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(C#N)=C2CCCO2)c1CC1CC1
InChIInChI=1S/C19H17F5N2O3/c1-28-18(27)14-10(7-9-4-5-9)13(11(8-25)12-3-2-6-29-12)16(19(22,23)24)26-15(14)17(20)21/h9,17H,2-7H2,1H3
InChIKeyNEBFXOZGVGIGIF-UHFFFAOYSA-N
XLogP4.82
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[cyano(oxolan-2-ylidene)methyl]-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-[cyano(oxolan-2-ylidene)methyl]-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate (CID 86746204) is methyl 5-[cyano(oxolan-2-ylidene)methyl]-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[cyano(oxolan-2-ylidene)methyl]-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[cyano(oxolan-2-ylidene)methyl]-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(C#N)=C2CCCO2)c1CC1CC1.
What is the InChIKey of methyl 5-[cyano(oxolan-2-ylidene)methyl]-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is NEBFXOZGVGIGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5N2O3/c1-28-18(27)14-10(7-9-4-5-9)13(11(8-25)12-3-2-6-29-12)16(19(22,23)24)26-15(14)17(20)21/h9,17H,2-7H2,1H3.
What are the key properties of methyl 5-[cyano(oxolan-2-ylidene)methyl]-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
methyl 5-[cyano(oxolan-2-ylidene)methyl]-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 416.35 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[cyano(oxolan-2-ylidene)methyl]-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 86746204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).