N-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-2-[[(4-methyl-3-oxopentanoyl)amino]methyl]pyridine-4-carboxamide

C21H25F2N5O4 — CID 154607562

About N-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-2-[[(4-methyl-3-oxopentanoyl)amino]methyl]pyridine-4-carboxamide

N-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-2-[[(4-methyl-3-oxopentanoyl)amino]methyl]pyridine-4-carboxamide (PubChem CID 154607562) has the molecular formula C21H25F2N5O4 and a molecular weight of 449.46 g/mol. Its IUPAC name is N-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-2-[[(4-methyl-3-oxopentanoyl)amino]methyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-2-[[(4-methyl-3-oxopentanoyl)amino]methyl]pyridine-4-carboxamide
• PubChem CID: 154607562
• Molecular Formula: C21H25F2N5O4
• Molecular Weight: 449.46 g/mol
• Exact Mass: 449.19
• IUPAC Name: N-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-2-[[(4-methyl-3-oxopentanoyl)amino]methyl]pyridine-4-carboxamide
• SMILES: CC(C)C(=O)CC(=O)NCc1cc(C(=O)N[C@H](C)C(=O)N2CC(F)(F)C[C@H]2C#N)ccn1
• InChI: InChI=1S/C21H25F2N5O4/c1-12(2)17(29)7-18(30)26-10-15-6-14(4-5-25-15)19(31)27-13(3)20(32)28-11-21(22,23)8-16(28)9-24/h4-6,12-13,16H,7-8,10-11H2,1-3H3,(H,26,30)(H,27,31)/t13-,16+/m1/s1
• InChIKey: XAISZMBDEKFYBQ-CJNGLKHVSA-N
• XLogP: 1.19
• TPSA: 132.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.46
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-2-[[(4-methyl-3-oxopentanoyl)amino]methyl]pyridine-4-carboxamide?

The IUPAC name of N-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-2-[[(4-methyl-3-oxopentanoyl)amino]methyl]pyridine-4-carboxamide (CID 154607562) is N-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-2-[[(4-methyl-3-oxopentanoyl)amino]methyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-2-[[(4-methyl-3-oxopentanoyl)amino]methyl]pyridine-4-carboxamide?

The canonical SMILES for N-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-2-[[(4-methyl-3-oxopentanoyl)amino]methyl]pyridine-4-carboxamide is CC(C)C(=O)CC(=O)NCc1cc(C(=O)N[C@H](C)C(=O)N2CC(F)(F)C[C@H]2C#N)ccn1.

What is the InChIKey of N-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-2-[[(4-methyl-3-oxopentanoyl)amino]methyl]pyridine-4-carboxamide?

The InChIKey is XAISZMBDEKFYBQ-CJNGLKHVSA-N. The full InChI is InChI=1S/C21H25F2N5O4/c1-12(2)17(29)7-18(30)26-10-15-6-14(4-5-25-15)19(31)27-13(3)20(32)28-11-21(22,23)8-16(28)9-24/h4-6,12-13,16H,7-8,10-11H2,1-3H3,(H,26,30)(H,27,31)/t13-,16+/m1/s1.

What are the key properties of N-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-2-[[(4-methyl-3-oxopentanoyl)amino]methyl]pyridine-4-carboxamide?

N-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-2-[[(4-methyl-3-oxopentanoyl)amino]methyl]pyridine-4-carboxamide has a molecular weight of 449.46 g/mol, XLogP of 1.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-2-[[(4-methyl-3-oxopentanoyl)amino]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 154607562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).