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

C23H18F2N4O3 — CID 154966335

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

3-[(E)-2-(1-benzofuran-2-yl)ethenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide (PubChem CID 154966335) has the molecular formula C23H18F2N4O3 and a molecular weight of 436.42 g/mol. Its IUPAC name is 3-[(E)-2-(1-benzofuran-2-yl)ethenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(E)-2-(1-benzofuran-2-yl)ethenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide
• PubChem CID: 154966335
• Molecular Formula: C23H18F2N4O3
• Molecular Weight: 436.42 g/mol
• Exact Mass: 436.13
• IUPAC Name: 3-[(E)-2-(1-benzofuran-2-yl)ethenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide
• SMILES: N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1/C=C/c1cc2ccccc2o1
• InChI: InChI=1S/C23H18F2N4O3/c24-23(25)10-17(11-26)29(14-23)21(30)13-28-22(31)19-7-8-27-12-16(19)5-6-18-9-15-3-1-2-4-20(15)32-18/h1-9,12,17H,10,13-14H2,(H,28,31)/b6-5+/t17-/m0/s1
• InChIKey: SUQHRKBBVHFMPF-RTRPANQVSA-N
• XLogP: 3.49
• TPSA: 99.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.42
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(1-benzofuran-2-yl)ethenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide?

The IUPAC name of 3-[(E)-2-(1-benzofuran-2-yl)ethenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide (CID 154966335) is 3-[(E)-2-(1-benzofuran-2-yl)ethenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide.

What is the SMILES notation for 3-[(E)-2-(1-benzofuran-2-yl)ethenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide?

The canonical SMILES for 3-[(E)-2-(1-benzofuran-2-yl)ethenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1/C=C/c1cc2ccccc2o1.

What is the InChIKey of 3-[(E)-2-(1-benzofuran-2-yl)ethenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide?

The InChIKey is SUQHRKBBVHFMPF-RTRPANQVSA-N. The full InChI is InChI=1S/C23H18F2N4O3/c24-23(25)10-17(11-26)29(14-23)21(30)13-28-22(31)19-7-8-27-12-16(19)5-6-18-9-15-3-1-2-4-20(15)32-18/h1-9,12,17H,10,13-14H2,(H,28,31)/b6-5+/t17-/m0/s1.

What are the key properties of 3-[(E)-2-(1-benzofuran-2-yl)ethenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide?

3-[(E)-2-(1-benzofuran-2-yl)ethenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide has a molecular weight of 436.42 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-(1-benzofuran-2-yl)ethenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide is sourced from PubChem (CID 154966335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).