3-chloro-2-ethyl-N-(2-oxoethyl)pyridine-4-carboxamide;4,4-difluoro-1-methylpyrrolidine-2-carbonitrile;ethane

C18H25ClF2N4O2 — CID 165129636

IUPAC3-chloro-2-ethyl-N-(2-oxoethyl)pyridine-4-carboxamide;4,4-difluoro-1-methylpyrrolidine-2-carbonitrile;ethane
SMILESCC.CCc1nccc(C(=O)NCC=O)c1Cl.CN1CC(F)(F)CC1C#N
InChIInChI=1S/C10H11ClN2O2.C6H8F2N2.C2H6/c1-2-8-9(11)7(3-4-12-8)10(15)13-5-6-14;1-10-4-6(7,8)2-5(10)3-9;1-2/h3-4,6H,2,5H2,1H3,(H,13,15);5H,2,4H2,1H3;1-2H3
InChIKeyGSBRNCIOUCFTIO-UHFFFAOYSA-N
MW402.87 g/mol
LogP3.10
Rot. Bonds4

About 3-chloro-2-ethyl-N-(2-oxoethyl)pyridine-4-carboxamide;4,4-difluoro-1-methylpyrrolidine-2-carbonitrile;ethane

3-chloro-2-ethyl-N-(2-oxoethyl)pyridine-4-carboxamide;4,4-difluoro-1-methylpyrrolidine-2-carbonitrile;ethane (PubChem CID 165129636) has the molecular formula C18H25ClF2N4O2 and a molecular weight of 402.87 g/mol. Its IUPAC name is 3-chloro-2-ethyl-N-(2-oxoethyl)pyridine-4-carboxamide;4,4-difluoro-1-methylpyrrolidine-2-carbonitrile;ethane.

Molecular Properties

Compound Name3-chloro-2-ethyl-N-(2-oxoethyl)pyridine-4-carboxamide;4,4-difluoro-1-methylpyrrolidine-2-carbonitrile;ethane
PubChem CID165129636
Molecular FormulaC18H25ClF2N4O2
Molecular Weight402.87 g/mol
Exact Mass402.16
IUPAC Name3-chloro-2-ethyl-N-(2-oxoethyl)pyridine-4-carboxamide;4,4-difluoro-1-methylpyrrolidine-2-carbonitrile;ethane
SMILESCC.CCc1nccc(C(=O)NCC=O)c1Cl.CN1CC(F)(F)CC1C#N
InChIInChI=1S/C10H11ClN2O2.C6H8F2N2.C2H6/c1-2-8-9(11)7(3-4-12-8)10(15)13-5-6-14;1-10-4-6(7,8)2-5(10)3-9;1-2/h3-4,6H,2,5H2,1H3,(H,13,15);5H,2,4H2,1H3;1-2H3
InChIKeyGSBRNCIOUCFTIO-UHFFFAOYSA-N
XLogP3.10
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.87
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-ethyl-N-(2-oxoethyl)pyridine-4-carboxamide;4,4-difluoro-1-methylpyrrolidine-2-carbonitrile;ethane?
The IUPAC name of 3-chloro-2-ethyl-N-(2-oxoethyl)pyridine-4-carboxamide;4,4-difluoro-1-methylpyrrolidine-2-carbonitrile;ethane (CID 165129636) is 3-chloro-2-ethyl-N-(2-oxoethyl)pyridine-4-carboxamide;4,4-difluoro-1-methylpyrrolidine-2-carbonitrile;ethane.
What is the SMILES notation for 3-chloro-2-ethyl-N-(2-oxoethyl)pyridine-4-carboxamide;4,4-difluoro-1-methylpyrrolidine-2-carbonitrile;ethane?
The canonical SMILES for 3-chloro-2-ethyl-N-(2-oxoethyl)pyridine-4-carboxamide;4,4-difluoro-1-methylpyrrolidine-2-carbonitrile;ethane is CC.CCc1nccc(C(=O)NCC=O)c1Cl.CN1CC(F)(F)CC1C#N.
What is the InChIKey of 3-chloro-2-ethyl-N-(2-oxoethyl)pyridine-4-carboxamide;4,4-difluoro-1-methylpyrrolidine-2-carbonitrile;ethane?
The InChIKey is GSBRNCIOUCFTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2.C6H8F2N2.C2H6/c1-2-8-9(11)7(3-4-12-8)10(15)13-5-6-14;1-10-4-6(7,8)2-5(10)3-9;1-2/h3-4,6H,2,5H2,1H3,(H,13,15);5H,2,4H2,1H3;1-2H3.
What are the key properties of 3-chloro-2-ethyl-N-(2-oxoethyl)pyridine-4-carboxamide;4,4-difluoro-1-methylpyrrolidine-2-carbonitrile;ethane?
3-chloro-2-ethyl-N-(2-oxoethyl)pyridine-4-carboxamide;4,4-difluoro-1-methylpyrrolidine-2-carbonitrile;ethane has a molecular weight of 402.87 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-ethyl-N-(2-oxoethyl)pyridine-4-carboxamide;4,4-difluoro-1-methylpyrrolidine-2-carbonitrile;ethane is sourced from PubChem (CID 165129636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).