N'-(4-tert-butylsulfanylphenyl)-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide

C26H32F2N6O2S — CID 137288511

About N'-(4-tert-butylsulfanylphenyl)-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide

N'-(4-tert-butylsulfanylphenyl)-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137288511) has the molecular formula C26H32F2N6O2S and a molecular weight of 530.65 g/mol. Its IUPAC name is N'-(4-tert-butylsulfanylphenyl)-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(4-tert-butylsulfanylphenyl)-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide
• PubChem CID: 137288511
• Molecular Formula: C26H32F2N6O2S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.23
• IUPAC Name: N'-(4-tert-butylsulfanylphenyl)-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide
• SMILES: CC(C)(C)Sc1ccc(/N=C(\N)c2c(NC3(CC#N)CCN(C(=O)C(C)(F)F)CC3)cc[nH]c2=O)cc1
• InChI: InChI=1S/C26H32F2N6O2S/c1-24(2,3)37-18-7-5-17(6-8-18)32-21(30)20-19(9-14-31-22(20)35)33-26(10-13-29)11-15-34(16-12-26)23(36)25(4,27)28/h5-9,14H,10-12,15-16H2,1-4H3,(H2,30,32)(H2,31,33,35)
• InChIKey: JWZGIJMETZLMRL-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 127.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	4.64
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-butylsulfanylphenyl)-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide?

The IUPAC name of N'-(4-tert-butylsulfanylphenyl)-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide (CID 137288511) is N'-(4-tert-butylsulfanylphenyl)-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide.

What is the SMILES notation for N'-(4-tert-butylsulfanylphenyl)-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide?

The canonical SMILES for N'-(4-tert-butylsulfanylphenyl)-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide is CC(C)(C)Sc1ccc(/N=C(\N)c2c(NC3(CC#N)CCN(C(=O)C(C)(F)F)CC3)cc[nH]c2=O)cc1.

What is the InChIKey of N'-(4-tert-butylsulfanylphenyl)-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide?

The InChIKey is JWZGIJMETZLMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N6O2S/c1-24(2,3)37-18-7-5-17(6-8-18)32-21(30)20-19(9-14-31-22(20)35)33-26(10-13-29)11-15-34(16-12-26)23(36)25(4,27)28/h5-9,14H,10-12,15-16H2,1-4H3,(H2,30,32)(H2,31,33,35).

What are the key properties of N'-(4-tert-butylsulfanylphenyl)-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide?

N'-(4-tert-butylsulfanylphenyl)-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 530.65 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(4-tert-butylsulfanylphenyl)-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137288511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).