(7S)-7-(3,5-difluorophenyl)-N-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C28H25F2N3OS — CID 92749681

About (7S)-7-(3,5-difluorophenyl)-N-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

(7S)-7-(3,5-difluorophenyl)-N-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 92749681) has the molecular formula C28H25F2N3OS and a molecular weight of 489.59 g/mol. Its IUPAC name is (7S)-7-(3,5-difluorophenyl)-N-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

• Compound Name: (7S)-7-(3,5-difluorophenyl)-N-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 92749681
• Molecular Formula: C28H25F2N3OS
• Molecular Weight: 489.59 g/mol
• Exact Mass: 489.17
• IUPAC Name: (7S)-7-(3,5-difluorophenyl)-N-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: Cc1ccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@@H]2c2cc(F)cc(F)c2)cc1
• InChI: InChI=1S/C28H25F2N3OS/c1-17-8-10-21(11-9-17)31-28(34)33-16-23-22-5-2-3-7-25(22)35-27(23)32-12-4-6-24(32)26(33)18-13-19(29)15-20(30)14-18/h4,6,8-15,26H,2-3,5,7,16H2,1H3,(H,31,34)/t26-/m0/s1
• InChIKey: YHNRPZDMWUIPHG-SANMLTNESA-N
• XLogP: 7.14
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.59
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(3,5-difluorophenyl)-N-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The IUPAC name of (7S)-7-(3,5-difluorophenyl)-N-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92749681) is (7S)-7-(3,5-difluorophenyl)-N-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

What is the SMILES notation for (7S)-7-(3,5-difluorophenyl)-N-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The canonical SMILES for (7S)-7-(3,5-difluorophenyl)-N-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is Cc1ccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@@H]2c2cc(F)cc(F)c2)cc1.

What is the InChIKey of (7S)-7-(3,5-difluorophenyl)-N-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The InChIKey is YHNRPZDMWUIPHG-SANMLTNESA-N. The full InChI is InChI=1S/C28H25F2N3OS/c1-17-8-10-21(11-9-17)31-28(34)33-16-23-22-5-2-3-7-25(22)35-27(23)32-12-4-6-24(32)26(33)18-13-19(29)15-20(30)14-18/h4,6,8-15,26H,2-3,5,7,16H2,1H3,(H,31,34)/t26-/m0/s1.

What are the key properties of (7S)-7-(3,5-difluorophenyl)-N-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

(7S)-7-(3,5-difluorophenyl)-N-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 489.59 g/mol, XLogP of 7.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(3,5-difluorophenyl)-N-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 92749681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).