N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyridine-3-carboxamide

C13H12F2N4O3 — CID 138683674

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyridine-3-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C13H12F2N4O3/c14-13(15)3-9(4-16)19(7-13)11(21)6-18-12(22)8-1-2-10(20)17-5-8/h1-2,5,9H,3,6-7H2,(H,17,20)(H,18,22)/t9-/m0/s1
InChIKeySSFGHIUIWAZAGR-VIFPVBQESA-N
MW310.26 g/mol
LogP-0.14
Rot. Bonds3

About N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyridine-3-carboxamide

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyridine-3-carboxamide (PubChem CID 138683674) has the molecular formula C13H12F2N4O3 and a molecular weight of 310.26 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyridine-3-carboxamide
PubChem CID138683674
Molecular FormulaC13H12F2N4O3
Molecular Weight310.26 g/mol
Exact Mass310.09
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyridine-3-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C13H12F2N4O3/c14-13(15)3-9(4-16)19(7-13)11(21)6-18-12(22)8-1-2-10(20)17-5-8/h1-2,5,9H,3,6-7H2,(H,17,20)(H,18,22)/t9-/m0/s1
InChIKeySSFGHIUIWAZAGR-VIFPVBQESA-N
XLogP-0.14
TPSA106.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyridine-3-carboxamide (CID 138683674) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyridine-3-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccc(=O)[nH]c1.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyridine-3-carboxamide?
The InChIKey is SSFGHIUIWAZAGR-VIFPVBQESA-N. The full InChI is InChI=1S/C13H12F2N4O3/c14-13(15)3-9(4-16)19(7-13)11(21)6-18-12(22)8-1-2-10(20)17-5-8/h1-2,5,9H,3,6-7H2,(H,17,20)(H,18,22)/t9-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyridine-3-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyridine-3-carboxamide has a molecular weight of 310.26 g/mol, XLogP of -0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 138683674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).