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

C19H18F2N6O2 — CID 154979426

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

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]pyridine-4-carboxamide (PubChem CID 154979426) has the molecular formula C19H18F2N6O2 and a molecular weight of 400.39 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]pyridine-4-carboxamide
• PubChem CID: 154979426
• Molecular Formula: C19H18F2N6O2
• Molecular Weight: 400.39 g/mol
• Exact Mass: 400.15
• IUPAC Name: N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]pyridine-4-carboxamide
• SMILES: Cn1cc(/C=C/c2cnccc2C(=O)NCC(=O)N2CC(F)(F)C[C@H]2C#N)cn1
• InChI: InChI=1S/C19H18F2N6O2/c1-26-11-13(8-25-26)2-3-14-9-23-5-4-16(14)18(29)24-10-17(28)27-12-19(20,21)6-15(27)7-22/h2-5,8-9,11,15H,6,10,12H2,1H3,(H,24,29)/b3-2+/t15-/m0/s1
• InChIKey: FKDLTULSFNYYKB-FAAWYNLUSA-N
• XLogP: 1.48
• TPSA: 103.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.39
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]pyridine-4-carboxamide (CID 154979426) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]pyridine-4-carboxamide.

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

The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]pyridine-4-carboxamide is Cn1cc(/C=C/c2cnccc2C(=O)NCC(=O)N2CC(F)(F)C[C@H]2C#N)cn1.

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

The InChIKey is FKDLTULSFNYYKB-FAAWYNLUSA-N. The full InChI is InChI=1S/C19H18F2N6O2/c1-26-11-13(8-25-26)2-3-14-9-23-5-4-16(14)18(29)24-10-17(28)27-12-19(20,21)6-15(27)7-22/h2-5,8-9,11,15H,6,10,12H2,1H3,(H,24,29)/b3-2+/t15-/m0/s1.

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

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]pyridine-4-carboxamide has a molecular weight of 400.39 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]pyridine-4-carboxamide is sourced from PubChem (CID 154979426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).