N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-2-cyano-4,4-difluorocyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide

C22H25F2N5O3S — CID 137282113

About N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-2-cyano-4,4-difluorocyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide

N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-2-cyano-4,4-difluorocyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137282113) has the molecular formula C22H25F2N5O3S and a molecular weight of 477.54 g/mol. Its IUPAC name is N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-2-cyano-4,4-difluorocyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-2-cyano-4,4-difluorocyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
• PubChem CID: 137282113
• Molecular Formula: C22H25F2N5O3S
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.16
• IUPAC Name: N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-2-cyano-4,4-difluorocyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
• SMILES: CC(C)(C)S(=O)(=O)c1ccc(/N=C(\N)c2c(N[C@H]3CC(F)(F)C[C@@H]3C#N)cc[nH]c2=O)cc1
• InChI: InChI=1S/C22H25F2N5O3S/c1-21(2,3)33(31,32)15-6-4-14(5-7-15)28-19(26)18-16(8-9-27-20(18)30)29-17-11-22(23,24)10-13(17)12-25/h4-9,13,17H,10-11H2,1-3H3,(H2,26,28)(H2,27,29,30)/t13-,17+/m1/s1
• InChIKey: PCKYUGUERLQIGS-DYVFJYSZSA-N
• XLogP: 3.33
• TPSA: 141.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-2-cyano-4,4-difluorocyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide?

The IUPAC name of N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-2-cyano-4,4-difluorocyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide (CID 137282113) is N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-2-cyano-4,4-difluorocyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide.

What is the SMILES notation for N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-2-cyano-4,4-difluorocyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide?

The canonical SMILES for N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-2-cyano-4,4-difluorocyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide is CC(C)(C)S(=O)(=O)c1ccc(/N=C(\N)c2c(N[C@H]3CC(F)(F)C[C@@H]3C#N)cc[nH]c2=O)cc1.

What is the InChIKey of N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-2-cyano-4,4-difluorocyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide?

The InChIKey is PCKYUGUERLQIGS-DYVFJYSZSA-N. The full InChI is InChI=1S/C22H25F2N5O3S/c1-21(2,3)33(31,32)15-6-4-14(5-7-15)28-19(26)18-16(8-9-27-20(18)30)29-17-11-22(23,24)10-13(17)12-25/h4-9,13,17H,10-11H2,1-3H3,(H2,26,28)(H2,27,29,30)/t13-,17+/m1/s1.

What are the key properties of N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-2-cyano-4,4-difluorocyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide?

N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-2-cyano-4,4-difluorocyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 477.54 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-2-cyano-4,4-difluorocyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137282113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).