N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[(E)-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethenyl]pyridine-4-carboxamide

C25H25F2N5O2 — CID 154976143

About N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[(E)-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethenyl]pyridine-4-carboxamide

N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[(E)-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethenyl]pyridine-4-carboxamide (PubChem CID 154976143) has the molecular formula C25H25F2N5O2 and a molecular weight of 465.50 g/mol. Its IUPAC name is N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[(E)-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethenyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[(E)-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethenyl]pyridine-4-carboxamide
• PubChem CID: 154976143
• Molecular Formula: C25H25F2N5O2
• Molecular Weight: 465.50 g/mol
• Exact Mass: 465.20
• IUPAC Name: N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[(E)-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethenyl]pyridine-4-carboxamide
• SMILES: CN1CCc2cc(/C=C/c3cnccc3C(=O)NCC(=O)N3CC(F)(F)CC3C#N)ccc2C1
• InChI: InChI=1S/C25H25F2N5O2/c1-31-9-7-18-10-17(3-5-20(18)15-31)2-4-19-13-29-8-6-22(19)24(34)30-14-23(33)32-16-25(26,27)11-21(32)12-28/h2-6,8,10,13,21H,7,9,11,14-16H2,1H3,(H,30,34)/b4-2+
• InChIKey: ZLIIRGXGFFRTOJ-DUXPYHPUSA-N
• XLogP: 2.73
• TPSA: 89.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.50
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[(E)-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethenyl]pyridine-4-carboxamide?

The IUPAC name of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[(E)-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethenyl]pyridine-4-carboxamide (CID 154976143) is N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[(E)-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethenyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[(E)-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethenyl]pyridine-4-carboxamide?

The canonical SMILES for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[(E)-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethenyl]pyridine-4-carboxamide is CN1CCc2cc(/C=C/c3cnccc3C(=O)NCC(=O)N3CC(F)(F)CC3C#N)ccc2C1.

What is the InChIKey of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[(E)-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethenyl]pyridine-4-carboxamide?

The InChIKey is ZLIIRGXGFFRTOJ-DUXPYHPUSA-N. The full InChI is InChI=1S/C25H25F2N5O2/c1-31-9-7-18-10-17(3-5-20(18)15-31)2-4-19-13-29-8-6-22(19)24(34)30-14-23(33)32-16-25(26,27)11-21(32)12-28/h2-6,8,10,13,21H,7,9,11,14-16H2,1H3,(H,30,34)/b4-2+.

What are the key properties of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[(E)-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethenyl]pyridine-4-carboxamide?

N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[(E)-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethenyl]pyridine-4-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 2.73, 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-[(E)-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethenyl]pyridine-4-carboxamide is sourced from PubChem (CID 154976143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).