ethyl 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate

C14H18F2N2O3 — CID 71059744

IUPACethyl 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(CNC(=O)C(C)C)cnc1C(F)F
InChIInChI=1S/C14H18F2N2O3/c1-4-21-14(20)10-5-9(6-17-11(10)12(15)16)7-18-13(19)8(2)3/h5-6,8,12H,4,7H2,1-3H3,(H,18,19)
InChIKeyAGUFIQRQMDWEOI-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.47
Rot. Bonds6

About ethyl 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate

ethyl 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate (PubChem CID 71059744) has the molecular formula C14H18F2N2O3 and a molecular weight of 300.31 g/mol. Its IUPAC name is ethyl 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate
PubChem CID71059744
Molecular FormulaC14H18F2N2O3
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Nameethyl 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(CNC(=O)C(C)C)cnc1C(F)F
InChIInChI=1S/C14H18F2N2O3/c1-4-21-14(20)10-5-9(6-17-11(10)12(15)16)7-18-13(19)8(2)3/h5-6,8,12H,4,7H2,1-3H3,(H,18,19)
InChIKeyAGUFIQRQMDWEOI-UHFFFAOYSA-N
XLogP2.47
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate (CID 71059744) is ethyl 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate is CCOC(=O)c1cc(CNC(=O)C(C)C)cnc1C(F)F.
What is the InChIKey of ethyl 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate?
The InChIKey is AGUFIQRQMDWEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O3/c1-4-21-14(20)10-5-9(6-17-11(10)12(15)16)7-18-13(19)8(2)3/h5-6,8,12H,4,7H2,1-3H3,(H,18,19).
What are the key properties of ethyl 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate?
ethyl 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylate has a molecular weight of 300.31 g/mol, XLogP of 2.47, 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-methylpropanoylamino)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 71059744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).