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

C21H20F2N4O2 — CID 138683610

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(1S)-1-phenylethyl]pyridine-4-carboxamide
SMILESC[C@@H](c1ccccc1)c1cnccc1C(=O)NCC(=O)N1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C21H20F2N4O2/c1-14(15-5-3-2-4-6-15)18-11-25-8-7-17(18)20(29)26-12-19(28)27-13-21(22,23)9-16(27)10-24/h2-8,11,14,16H,9,12-13H2,1H3,(H,26,29)/t14-,16-/m0/s1
InChIKeyJHDABZQIIBJNGH-HOCLYGCPSA-N
MW398.41 g/mol
LogP2.72
Rot. Bonds5

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

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(1S)-1-phenylethyl]pyridine-4-carboxamide (PubChem CID 138683610) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(1S)-1-phenylethyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(1S)-1-phenylethyl]pyridine-4-carboxamide
PubChem CID138683610
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(1S)-1-phenylethyl]pyridine-4-carboxamide
SMILESC[C@@H](c1ccccc1)c1cnccc1C(=O)NCC(=O)N1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C21H20F2N4O2/c1-14(15-5-3-2-4-6-15)18-11-25-8-7-17(18)20(29)26-12-19(28)27-13-21(22,23)9-16(27)10-24/h2-8,11,14,16H,9,12-13H2,1H3,(H,26,29)/t14-,16-/m0/s1
InChIKeyJHDABZQIIBJNGH-HOCLYGCPSA-N
XLogP2.72
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
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]-3-[(1S)-1-phenylethyl]pyridine-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(1S)-1-phenylethyl]pyridine-4-carboxamide (CID 138683610) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(1S)-1-phenylethyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(1S)-1-phenylethyl]pyridine-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(1S)-1-phenylethyl]pyridine-4-carboxamide is C[C@@H](c1ccccc1)c1cnccc1C(=O)NCC(=O)N1CC(F)(F)C[C@H]1C#N.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(1S)-1-phenylethyl]pyridine-4-carboxamide?
The InChIKey is JHDABZQIIBJNGH-HOCLYGCPSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-14(15-5-3-2-4-6-15)18-11-25-8-7-17(18)20(29)26-12-19(28)27-13-21(22,23)9-16(27)10-24/h2-8,11,14,16H,9,12-13H2,1H3,(H,26,29)/t14-,16-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(1S)-1-phenylethyl]pyridine-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(1S)-1-phenylethyl]pyridine-4-carboxamide has a molecular weight of 398.41 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 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]-3-[(1S)-1-phenylethyl]pyridine-4-carboxamide is sourced from PubChem (CID 138683610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).