ethyl 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylate

C14H17F3N2O3 — CID 118466654

IUPACethyl 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(CNC(=O)C(C)(C)F)cnc1C(F)F
InChIInChI=1S/C14H17F3N2O3/c1-4-22-12(20)9-5-8(6-18-10(9)11(15)16)7-19-13(21)14(2,3)17/h5-6,11H,4,7H2,1-3H3,(H,19,21)
InChIKeyYEWJXBZWDMUYHW-UHFFFAOYSA-N
MW318.30 g/mol
LogP2.56
Rot. Bonds6

About ethyl 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylate

ethyl 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylate (PubChem CID 118466654) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.30 g/mol. Its IUPAC name is ethyl 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylate
PubChem CID118466654
Molecular FormulaC14H17F3N2O3
Molecular Weight318.30 g/mol
Exact Mass318.12
IUPAC Nameethyl 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(CNC(=O)C(C)(C)F)cnc1C(F)F
InChIInChI=1S/C14H17F3N2O3/c1-4-22-12(20)9-5-8(6-18-10(9)11(15)16)7-19-13(21)14(2,3)17/h5-6,11H,4,7H2,1-3H3,(H,19,21)
InChIKeyYEWJXBZWDMUYHW-UHFFFAOYSA-N
XLogP2.56
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl Nicotinate
CID 69188
Hexyl nicotinate
CID 90202
Butyl nicotinate
CID 81353
Nicotinic acid, pentyl ester
CID 348507
Propyl nicotinate
CID 24331
Methyl 5-methylpyridine-3-carboxylate
CID 256308
Kdm5-C70
CID 90094283
Ethyl 2-methylnicotinate
CID 74401
Methyl 6-methylnicotinate
CID 231548
Methyl 2-[[[2-[[2-(dimethylamino)ethyl]ethylamino]-2-oxoethyl]amino]methyl]-4-pyridinecarboxylate
CID 90094442
Ethyl 4-aminopyridine-3-carboxylate
CID 15656133
ethyl 2-[2-(methylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate
CID 325181

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylate (CID 118466654) is ethyl 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylate is CCOC(=O)c1cc(CNC(=O)C(C)(C)F)cnc1C(F)F.
What is the InChIKey of ethyl 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylate?
The InChIKey is YEWJXBZWDMUYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-4-22-12(20)9-5-8(6-18-10(9)11(15)16)7-19-13(21)14(2,3)17/h5-6,11H,4,7H2,1-3H3,(H,19,21).
What are the key properties of ethyl 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylate?
ethyl 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylate has a molecular weight of 318.30 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 118466654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).