6-[4-[3-[4-(5-ethoxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide

C41H37F3N10O7S2 — CID 169272190

About 6-[4-[3-[4-(5-ethoxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide

6-[4-[3-[4-(5-ethoxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide (PubChem CID 169272190) has the molecular formula C41H37F3N10O7S2 and a molecular weight of 902.94 g/mol. Its IUPAC name is 6-[4-[3-[4-(5-ethoxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[3-[4-(5-ethoxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide
• PubChem CID: 169272190
• Molecular Formula: C41H37F3N10O7S2
• Molecular Weight: 902.94 g/mol
• Exact Mass: 902.22
• IUPAC Name: 6-[4-[3-[4-(5-ethoxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide
• SMILES: CCOc1cncc(-c2cnn(-c3cc(C(=O)N4CCN(c5ccc(C(=O)NS(=O)(=O)c6ccc(NCCSc7ccccc7)c([N+](=O)[O-])c6)nn5)CC4)cc(C(F)(F)F)c3)c2)c1
• InChI: InChI=1S/C41H37F3N10O7S2/c1-2-61-32-20-28(23-45-25-32)29-24-47-53(26-29)31-19-27(18-30(21-31)41(42,43)44)40(56)52-15-13-51(14-16-52)38-11-10-36(48-49-38)39(55)50-63(59,60)34-8-9-35(37(22-34)54(57)58)46-12-17-62-33-6-4-3-5-7-33/h3-11,18-26,46H,2,12-17H2,1H3,(H,50,55)
• InChIKey: QVYMQAQRINKEOQ-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 207.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.94
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[4-(5-ethoxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide?

The IUPAC name of 6-[4-[3-[4-(5-ethoxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide (CID 169272190) is 6-[4-[3-[4-(5-ethoxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide.

What is the SMILES notation for 6-[4-[3-[4-(5-ethoxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide?

The canonical SMILES for 6-[4-[3-[4-(5-ethoxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide is CCOc1cncc(-c2cnn(-c3cc(C(=O)N4CCN(c5ccc(C(=O)NS(=O)(=O)c6ccc(NCCSc7ccccc7)c([N+](=O)[O-])c6)nn5)CC4)cc(C(F)(F)F)c3)c2)c1.

What is the InChIKey of 6-[4-[3-[4-(5-ethoxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide?

The InChIKey is QVYMQAQRINKEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37F3N10O7S2/c1-2-61-32-20-28(23-45-25-32)29-24-47-53(26-29)31-19-27(18-30(21-31)41(42,43)44)40(56)52-15-13-51(14-16-52)38-11-10-36(48-49-38)39(55)50-63(59,60)34-8-9-35(37(22-34)54(57)58)46-12-17-62-33-6-4-3-5-7-33/h3-11,18-26,46H,2,12-17H2,1H3,(H,50,55).

What are the key properties of 6-[4-[3-[4-(5-ethoxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide?

6-[4-[3-[4-(5-ethoxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide has a molecular weight of 902.94 g/mol, XLogP of 6.34, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[4-(5-ethoxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide is sourced from PubChem (CID 169272190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).