4-[3-[2-[2,3-difluoro-4-[[10-hydroxy-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]ethoxy]propyl]benzenesulfonic acid

C40H37F8N5O8S — CID 156579298

About 4-[3-[2-[2,3-difluoro-4-[[10-hydroxy-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]ethoxy]propyl]benzenesulfonic acid

4-[3-[2-[2,3-difluoro-4-[[10-hydroxy-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]ethoxy]propyl]benzenesulfonic acid (PubChem CID 156579298) has the molecular formula C40H37F8N5O8S and a molecular weight of 899.81 g/mol. Its IUPAC name is 4-[3-[2-[2,3-difluoro-4-[[10-hydroxy-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]ethoxy]propyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[3-[2-[2,3-difluoro-4-[[10-hydroxy-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]ethoxy]propyl]benzenesulfonic acid
• PubChem CID: 156579298
• Molecular Formula: C40H37F8N5O8S
• Molecular Weight: 899.81 g/mol
• Exact Mass: 899.22
• IUPAC Name: 4-[3-[2-[2,3-difluoro-4-[[10-hydroxy-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]ethoxy]propyl]benzenesulfonic acid
• SMILES: CN1N(Cc2ccc(OCCOCCCc3ccc(S(=O)(=O)O)cc3)c(F)c2F)C(=O)C(C(=O)Nc2ccc(C(F)(F)F)cc2-c2cc(C(F)(F)F)ncn2)=C(O)C12CCCC2
• InChI: InChI=1S/C40H37F8N5O8S/c1-52-38(14-2-3-15-38)35(54)32(36(55)51-28-12-9-25(39(43,44)45)19-27(28)29-20-31(40(46,47)48)50-22-49-29)37(56)53(52)21-24-8-13-30(34(42)33(24)41)61-18-17-60-16-4-5-23-6-10-26(11-7-23)62(57,58)59/h6-13,19-20,22,54H,2-5,14-18,21H2,1H3,(H,51,55)(H,57,58,59)
• InChIKey: ROTYKPHCVXCCHX-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 171.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.81
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2,3-difluoro-4-[[10-hydroxy-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]ethoxy]propyl]benzenesulfonic acid?

The IUPAC name of 4-[3-[2-[2,3-difluoro-4-[[10-hydroxy-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]ethoxy]propyl]benzenesulfonic acid (CID 156579298) is 4-[3-[2-[2,3-difluoro-4-[[10-hydroxy-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]ethoxy]propyl]benzenesulfonic acid.

What is the SMILES notation for 4-[3-[2-[2,3-difluoro-4-[[10-hydroxy-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]ethoxy]propyl]benzenesulfonic acid?

The canonical SMILES for 4-[3-[2-[2,3-difluoro-4-[[10-hydroxy-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]ethoxy]propyl]benzenesulfonic acid is CN1N(Cc2ccc(OCCOCCCc3ccc(S(=O)(=O)O)cc3)c(F)c2F)C(=O)C(C(=O)Nc2ccc(C(F)(F)F)cc2-c2cc(C(F)(F)F)ncn2)=C(O)C12CCCC2.

What is the InChIKey of 4-[3-[2-[2,3-difluoro-4-[[10-hydroxy-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]ethoxy]propyl]benzenesulfonic acid?

The InChIKey is ROTYKPHCVXCCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37F8N5O8S/c1-52-38(14-2-3-15-38)35(54)32(36(55)51-28-12-9-25(39(43,44)45)19-27(28)29-20-31(40(46,47)48)50-22-49-29)37(56)53(52)21-24-8-13-30(34(42)33(24)41)61-18-17-60-16-4-5-23-6-10-26(11-7-23)62(57,58)59/h6-13,19-20,22,54H,2-5,14-18,21H2,1H3,(H,51,55)(H,57,58,59).

What are the key properties of 4-[3-[2-[2,3-difluoro-4-[[10-hydroxy-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]ethoxy]propyl]benzenesulfonic acid?

4-[3-[2-[2,3-difluoro-4-[[10-hydroxy-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]ethoxy]propyl]benzenesulfonic acid has a molecular weight of 899.81 g/mol, XLogP of 7.69, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[2,3-difluoro-4-[[10-hydroxy-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]ethoxy]propyl]benzenesulfonic acid is sourced from PubChem (CID 156579298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).