methyl 3-cyano-4-(2,6-difluorophenyl)-6-methyl-2-(2-methylpropyl)-3,4-dihydropyridine-5-carboxylate

C19H20F2N2O2 — CID 90739701

IUPACmethyl 3-cyano-4-(2,6-difluorophenyl)-6-methyl-2-(2-methylpropyl)-3,4-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)N=C(CC(C)C)C(C#N)C1c1c(F)cccc1F
InChIInChI=1S/C19H20F2N2O2/c1-10(2)8-15-12(9-22)17(16(11(3)23-15)19(24)25-4)18-13(20)6-5-7-14(18)21/h5-7,10,12,17H,8H2,1-4H3
InChIKeyPHPCSOQADYIMDD-UHFFFAOYSA-N
MW346.38 g/mol
LogP4.14
Rot. Bonds4

About methyl 3-cyano-4-(2,6-difluorophenyl)-6-methyl-2-(2-methylpropyl)-3,4-dihydropyridine-5-carboxylate

methyl 3-cyano-4-(2,6-difluorophenyl)-6-methyl-2-(2-methylpropyl)-3,4-dihydropyridine-5-carboxylate (PubChem CID 90739701) has the molecular formula C19H20F2N2O2 and a molecular weight of 346.38 g/mol. Its IUPAC name is methyl 3-cyano-4-(2,6-difluorophenyl)-6-methyl-2-(2-methylpropyl)-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyano-4-(2,6-difluorophenyl)-6-methyl-2-(2-methylpropyl)-3,4-dihydropyridine-5-carboxylate
PubChem CID90739701
Molecular FormulaC19H20F2N2O2
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Namemethyl 3-cyano-4-(2,6-difluorophenyl)-6-methyl-2-(2-methylpropyl)-3,4-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)N=C(CC(C)C)C(C#N)C1c1c(F)cccc1F
InChIInChI=1S/C19H20F2N2O2/c1-10(2)8-15-12(9-22)17(16(11(3)23-15)19(24)25-4)18-13(20)6-5-7-14(18)21/h5-7,10,12,17H,8H2,1-4H3
InChIKeyPHPCSOQADYIMDD-UHFFFAOYSA-N
XLogP4.14
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-cyano-4-(2,6-difluorophenyl)-6-methyl-2-(2-methylpropyl)-3,4-dihydropyridine-5-carboxylate with MolForge

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Related Compounds

prop-2-enyl 2-amino-3-cyano-4-(3-fluorophenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate
CID 123983825
methyl (4R)-6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 682282
methyl 2-cyano-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]acetate
CID 54303231
3-O-methyl 5-O-propan-2-yl 2-(fluoromethyl)-4-(2-fluoro-6-nitrophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 154138646
propan-2-yl 3-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
CID 91162588
methyl (2S)-2-(2-cyano-3-fluorophenoxy)propanoate
CID 103337913
(2,6-difluorophenyl) 2-methyl-6-(2-methylpropyl)pyridine-3-carboxylate
CID 143043409
methyl (6S)-6-(2,6-difluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 41037130
methyl 2-[(2-cyanoacetyl)amino]-3-fluorobenzoate
CID 83294015
methyl 4-[2-fluoro-6-(methoxymethoxy)phenyl]benzoate
CID 90379297
4-(4-chloro-2-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
CID 90967173
methyl 2-cyano-3-(2-fluorophenyl)propanoate
CID 70700074

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-4-(2,6-difluorophenyl)-6-methyl-2-(2-methylpropyl)-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of methyl 3-cyano-4-(2,6-difluorophenyl)-6-methyl-2-(2-methylpropyl)-3,4-dihydropyridine-5-carboxylate (CID 90739701) is methyl 3-cyano-4-(2,6-difluorophenyl)-6-methyl-2-(2-methylpropyl)-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for methyl 3-cyano-4-(2,6-difluorophenyl)-6-methyl-2-(2-methylpropyl)-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for methyl 3-cyano-4-(2,6-difluorophenyl)-6-methyl-2-(2-methylpropyl)-3,4-dihydropyridine-5-carboxylate is COC(=O)C1=C(C)N=C(CC(C)C)C(C#N)C1c1c(F)cccc1F.
What is the InChIKey of methyl 3-cyano-4-(2,6-difluorophenyl)-6-methyl-2-(2-methylpropyl)-3,4-dihydropyridine-5-carboxylate?
The InChIKey is PHPCSOQADYIMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O2/c1-10(2)8-15-12(9-22)17(16(11(3)23-15)19(24)25-4)18-13(20)6-5-7-14(18)21/h5-7,10,12,17H,8H2,1-4H3.
What are the key properties of methyl 3-cyano-4-(2,6-difluorophenyl)-6-methyl-2-(2-methylpropyl)-3,4-dihydropyridine-5-carboxylate?
methyl 3-cyano-4-(2,6-difluorophenyl)-6-methyl-2-(2-methylpropyl)-3,4-dihydropyridine-5-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-4-(2,6-difluorophenyl)-6-methyl-2-(2-methylpropyl)-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 90739701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).