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

C19H16F2N4O2S — CID 138683792

IUPACN-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-phenylsulfanylpyridine-4-carboxamide
SMILESN#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1Sc1ccccc1
InChIInChI=1S/C19H16F2N4O2S/c20-19(21)8-13(9-22)25(12-19)17(26)11-24-18(27)15-6-7-23-10-16(15)28-14-4-2-1-3-5-14/h1-7,10,13H,8,11-12H2,(H,24,27)
InChIKeyHJMXIWWVOIITPL-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.72
Rot. Bonds5

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

N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-phenylsulfanylpyridine-4-carboxamide (PubChem CID 138683792) has the molecular formula C19H16F2N4O2S and a molecular weight of 402.43 g/mol. Its IUPAC name is N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-phenylsulfanylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-phenylsulfanylpyridine-4-carboxamide
PubChem CID138683792
Molecular FormulaC19H16F2N4O2S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC NameN-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-phenylsulfanylpyridine-4-carboxamide
SMILESN#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1Sc1ccccc1
InChIInChI=1S/C19H16F2N4O2S/c20-19(21)8-13(9-22)25(12-19)17(26)11-24-18(27)15-6-7-23-10-16(15)28-14-4-2-1-3-5-14/h1-7,10,13H,8,11-12H2,(H,24,27)
InChIKeyHJMXIWWVOIITPL-UHFFFAOYSA-N
XLogP2.72
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(1S)-1-phenylethyl]pyridine-4-carboxamide
CID 138683610
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-propan-2-ylphenyl)pyridine-4-carboxamide
CID 138689971
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-pyridin-3-ylpyridine-4-carboxamide
CID 138683728
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-(2,6-difluorophenyl)pyridine-4-carboxamide
CID 138683833
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2-hydroxycyclopropyl)pyridine-4-carboxamide
CID 138683834
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2-pyridin-3-ylethynyl)pyridine-4-carboxamide
CID 151625483
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(5-fluoronaphthalen-1-yl)pyridine-4-carboxamide
CID 152541938
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(diethylamino)pyridine-4-carboxamide
CID 138683753
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]pyridine-4-carboxamide
CID 151443823
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2-methyl-4-pyridinyl)pyridine-4-carboxamide
CID 138683771
3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide
CID 154976208

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-phenylsulfanylpyridine-4-carboxamide?
The IUPAC name of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-phenylsulfanylpyridine-4-carboxamide (CID 138683792) is N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-phenylsulfanylpyridine-4-carboxamide.
What is the SMILES notation for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-phenylsulfanylpyridine-4-carboxamide?
The canonical SMILES for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-phenylsulfanylpyridine-4-carboxamide is N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1Sc1ccccc1.
What is the InChIKey of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-phenylsulfanylpyridine-4-carboxamide?
The InChIKey is HJMXIWWVOIITPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O2S/c20-19(21)8-13(9-22)25(12-19)17(26)11-24-18(27)15-6-7-23-10-16(15)28-14-4-2-1-3-5-14/h1-7,10,13H,8,11-12H2,(H,24,27).
What are the key properties of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-phenylsulfanylpyridine-4-carboxamide?
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-phenylsulfanylpyridine-4-carboxamide has a molecular weight of 402.43 g/mol, XLogP of 2.72, 5 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-phenylsulfanylpyridine-4-carboxamide is sourced from PubChem (CID 138683792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).