4-[4-[3-[4-(5-hydroxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide

C42H35F6N7O5S2 — CID 169271106

About 4-[4-[3-[4-(5-hydroxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide

4-[4-[3-[4-(5-hydroxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide (PubChem CID 169271106) has the molecular formula C42H35F6N7O5S2 and a molecular weight of 895.91 g/mol. Its IUPAC name is 4-[4-[3-[4-(5-hydroxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[3-[4-(5-hydroxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
• PubChem CID: 169271106
• Molecular Formula: C42H35F6N7O5S2
• Molecular Weight: 895.91 g/mol
• Exact Mass: 895.20
• IUPAC Name: 4-[4-[3-[4-(5-hydroxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c(C(F)(F)F)c1)c1ccc(N2CCN(C(=O)c3cc(-n4cc(-c5cncc(O)c5)cn4)cc(C(F)(F)F)c3)CC2)cc1
• InChI: InChI=1S/C42H35F6N7O5S2/c43-41(44,45)31-18-28(19-33(21-31)55-26-30(24-51-55)29-20-34(56)25-49-23-29)40(58)54-15-13-53(14-16-54)32-8-6-27(7-9-32)39(57)52-62(59,60)36-10-11-38(37(22-36)42(46,47)48)50-12-17-61-35-4-2-1-3-5-35/h1-11,18-26,50,56H,12-17H2,(H,52,57)
• InChIKey: VMGDKJGXCFLCJW-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 149.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.91
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-(5-hydroxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[3-[4-(5-hydroxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide (CID 169271106) is 4-[4-[3-[4-(5-hydroxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[3-[4-(5-hydroxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[3-[4-(5-hydroxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c(C(F)(F)F)c1)c1ccc(N2CCN(C(=O)c3cc(-n4cc(-c5cncc(O)c5)cn4)cc(C(F)(F)F)c3)CC2)cc1.

What is the InChIKey of 4-[4-[3-[4-(5-hydroxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?

The InChIKey is VMGDKJGXCFLCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35F6N7O5S2/c43-41(44,45)31-18-28(19-33(21-31)55-26-30(24-51-55)29-20-34(56)25-49-23-29)40(58)54-15-13-53(14-16-54)32-8-6-27(7-9-32)39(57)52-62(59,60)36-10-11-38(37(22-36)42(46,47)48)50-12-17-61-35-4-2-1-3-5-35/h1-11,18-26,50,56H,12-17H2,(H,52,57).

What are the key properties of 4-[4-[3-[4-(5-hydroxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?

4-[4-[3-[4-(5-hydroxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide has a molecular weight of 895.91 g/mol, XLogP of 7.96, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[4-(5-hydroxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 169271106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).