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

C20H18F2N4O3 — CID 138683708

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

4-benzyl-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyridine-3-carboxamide (PubChem CID 138683708) has the molecular formula C20H18F2N4O3 and a molecular weight of 400.39 g/mol. Its IUPAC name is 4-benzyl-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-benzyl-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyridine-3-carboxamide
• PubChem CID: 138683708
• Molecular Formula: C20H18F2N4O3
• Molecular Weight: 400.39 g/mol
• Exact Mass: 400.13
• IUPAC Name: 4-benzyl-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyridine-3-carboxamide
• SMILES: N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1c[nH]c(=O)cc1Cc1ccccc1
• InChI: InChI=1S/C20H18F2N4O3/c21-20(22)8-15(9-23)26(12-20)18(28)11-25-19(29)16-10-24-17(27)7-14(16)6-13-4-2-1-3-5-13/h1-5,7,10,15H,6,8,11-12H2,(H,24,27)(H,25,29)/t15-/m0/s1
• InChIKey: KTLRSZTYLRGGKZ-HNNXBMFYSA-N
• XLogP: 1.46
• TPSA: 106.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.39
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyridine-3-carboxamide?

The IUPAC name of 4-benzyl-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyridine-3-carboxamide (CID 138683708) is 4-benzyl-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyridine-3-carboxamide.

What is the SMILES notation for 4-benzyl-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyridine-3-carboxamide?

The canonical SMILES for 4-benzyl-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)c1c[nH]c(=O)cc1Cc1ccccc1.

What is the InChIKey of 4-benzyl-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyridine-3-carboxamide?

The InChIKey is KTLRSZTYLRGGKZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18F2N4O3/c21-20(22)8-15(9-23)26(12-20)18(28)11-25-19(29)16-10-24-17(27)7-14(16)6-13-4-2-1-3-5-13/h1-5,7,10,15H,6,8,11-12H2,(H,24,27)(H,25,29)/t15-/m0/s1.

What are the key properties of 4-benzyl-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyridine-3-carboxamide?

4-benzyl-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyridine-3-carboxamide has a molecular weight of 400.39 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 138683708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).