methyl 4-[2,2-difluoropropyl(methyl)amino]-5-[(E)-2-methylbut-1-enyl]pyridine-2-carboxylate

C16H22F2N2O2 — CID 135136068

IUPACmethyl 4-[2,2-difluoropropyl(methyl)amino]-5-[(E)-2-methylbut-1-enyl]pyridine-2-carboxylate
SMILESCC/C(C)=C/c1cnc(C(=O)OC)cc1N(C)CC(C)(F)F
InChIInChI=1S/C16H22F2N2O2/c1-6-11(2)7-12-9-19-13(15(21)22-5)8-14(12)20(4)10-16(3,17)18/h7-9H,6,10H2,1-5H3/b11-7+
InChIKeyIKHFWYRDYPGGSA-YRNVUSSQSA-N
MW312.36 g/mol
LogP3.77
Rot. Bonds6

About methyl 4-[2,2-difluoropropyl(methyl)amino]-5-[(E)-2-methylbut-1-enyl]pyridine-2-carboxylate

methyl 4-[2,2-difluoropropyl(methyl)amino]-5-[(E)-2-methylbut-1-enyl]pyridine-2-carboxylate (PubChem CID 135136068) has the molecular formula C16H22F2N2O2 and a molecular weight of 312.36 g/mol. Its IUPAC name is methyl 4-[2,2-difluoropropyl(methyl)amino]-5-[(E)-2-methylbut-1-enyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2,2-difluoropropyl(methyl)amino]-5-[(E)-2-methylbut-1-enyl]pyridine-2-carboxylate
PubChem CID135136068
Molecular FormulaC16H22F2N2O2
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Namemethyl 4-[2,2-difluoropropyl(methyl)amino]-5-[(E)-2-methylbut-1-enyl]pyridine-2-carboxylate
SMILESCC/C(C)=C/c1cnc(C(=O)OC)cc1N(C)CC(C)(F)F
InChIInChI=1S/C16H22F2N2O2/c1-6-11(2)7-12-9-19-13(15(21)22-5)8-14(12)20(4)10-16(3,17)18/h7-9H,6,10H2,1-5H3/b11-7+
InChIKeyIKHFWYRDYPGGSA-YRNVUSSQSA-N
XLogP3.77
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,2-difluoropropyl(methyl)amino]-5-[(E)-2-methylbut-1-enyl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[2,2-difluoropropyl(methyl)amino]-5-[(E)-2-methylbut-1-enyl]pyridine-2-carboxylate (CID 135136068) is methyl 4-[2,2-difluoropropyl(methyl)amino]-5-[(E)-2-methylbut-1-enyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[2,2-difluoropropyl(methyl)amino]-5-[(E)-2-methylbut-1-enyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[2,2-difluoropropyl(methyl)amino]-5-[(E)-2-methylbut-1-enyl]pyridine-2-carboxylate is CC/C(C)=C/c1cnc(C(=O)OC)cc1N(C)CC(C)(F)F.
What is the InChIKey of methyl 4-[2,2-difluoropropyl(methyl)amino]-5-[(E)-2-methylbut-1-enyl]pyridine-2-carboxylate?
The InChIKey is IKHFWYRDYPGGSA-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H22F2N2O2/c1-6-11(2)7-12-9-19-13(15(21)22-5)8-14(12)20(4)10-16(3,17)18/h7-9H,6,10H2,1-5H3/b11-7+.
What are the key properties of methyl 4-[2,2-difluoropropyl(methyl)amino]-5-[(E)-2-methylbut-1-enyl]pyridine-2-carboxylate?
methyl 4-[2,2-difluoropropyl(methyl)amino]-5-[(E)-2-methylbut-1-enyl]pyridine-2-carboxylate has a molecular weight of 312.36 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,2-difluoropropyl(methyl)amino]-5-[(E)-2-methylbut-1-enyl]pyridine-2-carboxylate is sourced from PubChem (CID 135136068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).