3-(4-chloro-3-fluorophenyl)-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide

C19H14ClF3N4O2 — CID 138683623

IUPAC3-(4-chloro-3-fluorophenyl)-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide
SMILESN#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H14ClF3N4O2/c20-15-2-1-11(5-16(15)21)14-8-25-4-3-13(14)18(29)26-9-17(28)27-10-19(22,23)6-12(27)7-24/h1-5,8,12H,6,9-10H2,(H,26,29)
InChIKeyYKESVLUYELVVLH-UHFFFAOYSA-N
MW422.79 g/mol
LogP3.03
Rot. Bonds4

About 3-(4-chloro-3-fluorophenyl)-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide

3-(4-chloro-3-fluorophenyl)-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide (PubChem CID 138683623) has the molecular formula C19H14ClF3N4O2 and a molecular weight of 422.79 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide
PubChem CID138683623
Molecular FormulaC19H14ClF3N4O2
Molecular Weight422.79 g/mol
Exact Mass422.08
IUPAC Name3-(4-chloro-3-fluorophenyl)-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide
SMILESN#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H14ClF3N4O2/c20-15-2-1-11(5-16(15)21)14-8-25-4-3-13(14)18(29)26-9-17(28)27-10-19(22,23)6-12(27)7-24/h1-5,8,12H,6,9-10H2,(H,26,29)
InChIKeyYKESVLUYELVVLH-UHFFFAOYSA-N
XLogP3.03
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.79
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide (CID 138683623) is 3-(4-chloro-3-fluorophenyl)-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide is N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1-c1ccc(Cl)c(F)c1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide?
The InChIKey is YKESVLUYELVVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O2/c20-15-2-1-11(5-16(15)21)14-8-25-4-3-13(14)18(29)26-9-17(28)27-10-19(22,23)6-12(27)7-24/h1-5,8,12H,6,9-10H2,(H,26,29).
What are the key properties of 3-(4-chloro-3-fluorophenyl)-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide?
3-(4-chloro-3-fluorophenyl)-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide has a molecular weight of 422.79 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide is sourced from PubChem (CID 138683623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).