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

C20H15F2N5O2 — CID 151625483

IUPACN-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2-pyridin-3-ylethynyl)pyridine-4-carboxamide
SMILESN#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1C#Cc1cccnc1
InChIInChI=1S/C20H15F2N5O2/c21-20(22)8-16(9-23)27(13-20)18(28)12-26-19(29)17-5-7-25-11-15(17)4-3-14-2-1-6-24-10-14/h1-2,5-7,10-11,16H,8,12-13H2,(H,26,29)
InChIKeyQPKGQIIHZFMOIU-UHFFFAOYSA-N
MW395.37 g/mol
LogP1.37
Rot. Bonds3

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

N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2-pyridin-3-ylethynyl)pyridine-4-carboxamide (PubChem CID 151625483) has the molecular formula C20H15F2N5O2 and a molecular weight of 395.37 g/mol. Its IUPAC name is N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2-pyridin-3-ylethynyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2-pyridin-3-ylethynyl)pyridine-4-carboxamide
PubChem CID151625483
Molecular FormulaC20H15F2N5O2
Molecular Weight395.37 g/mol
Exact Mass395.12
IUPAC NameN-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2-pyridin-3-ylethynyl)pyridine-4-carboxamide
SMILESN#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1C#Cc1cccnc1
InChIInChI=1S/C20H15F2N5O2/c21-20(22)8-16(9-23)27(13-20)18(28)12-26-19(29)17-5-7-25-11-15(17)4-3-14-2-1-6-24-10-14/h1-2,5-7,10-11,16H,8,12-13H2,(H,26,29)
InChIKeyQPKGQIIHZFMOIU-UHFFFAOYSA-N
XLogP1.37
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-(6-methoxy-3-pyridinyl)ethynyl]pyridine-4-carboxamide
CID 151291732
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-pyridin-3-ylpyridine-4-carboxamide
CID 138683728
(2S)-4,4-difluoro-1-[4-oxo-4-[3-(2-pyridin-4-ylethynyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile
CID 149311156
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-phenylsulfanylpyridine-4-carboxamide
CID 138683792
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2,6-difluorophenyl)pyridine-4-carboxamide
CID 138683833
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(diethylamino)pyridine-4-carboxamide
CID 138683753
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2-hydroxycyclopropyl)pyridine-4-carboxamide
CID 138683834
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(1S)-1-phenylethyl]pyridine-4-carboxamide
CID 138683610
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2-ethylphenyl)pyridine-4-carboxamide
CID 138683926
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(5-fluoronaphthalen-1-yl)pyridine-4-carboxamide
CID 152541938
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-propan-2-ylphenyl)pyridine-4-carboxamide
CID 138689971
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]pyridine-4-carboxamide
CID 151443823

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2-pyridin-3-ylethynyl)pyridine-4-carboxamide?
The IUPAC name of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2-pyridin-3-ylethynyl)pyridine-4-carboxamide (CID 151625483) is N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2-pyridin-3-ylethynyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2-pyridin-3-ylethynyl)pyridine-4-carboxamide?
The canonical SMILES for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2-pyridin-3-ylethynyl)pyridine-4-carboxamide is N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1C#Cc1cccnc1.
What is the InChIKey of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2-pyridin-3-ylethynyl)pyridine-4-carboxamide?
The InChIKey is QPKGQIIHZFMOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O2/c21-20(22)8-16(9-23)27(13-20)18(28)12-26-19(29)17-5-7-25-11-15(17)4-3-14-2-1-6-24-10-14/h1-2,5-7,10-11,16H,8,12-13H2,(H,26,29).
What are the key properties of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2-pyridin-3-ylethynyl)pyridine-4-carboxamide?
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2-pyridin-3-ylethynyl)pyridine-4-carboxamide has a molecular weight of 395.37 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2-pyridin-3-ylethynyl)pyridine-4-carboxamide is sourced from PubChem (CID 151625483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).