12,12-dimethyl-2,2-dioxo-15-(3-phenylpropyl)-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

C38H44F3N7O4S — CID 156639446

About 12,12-dimethyl-2,2-dioxo-15-(3-phenylpropyl)-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

12,12-dimethyl-2,2-dioxo-15-(3-phenylpropyl)-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (PubChem CID 156639446) has the molecular formula C38H44F3N7O4S and a molecular weight of 751.88 g/mol. Its IUPAC name is 12,12-dimethyl-2,2-dioxo-15-(3-phenylpropyl)-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

Molecular Properties

• Compound Name: 12,12-dimethyl-2,2-dioxo-15-(3-phenylpropyl)-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
• PubChem CID: 156639446
• Molecular Formula: C38H44F3N7O4S
• Molecular Weight: 751.88 g/mol
• Exact Mass: 751.31
• IUPAC Name: 12,12-dimethyl-2,2-dioxo-15-(3-phenylpropyl)-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
• SMILES: CC1(C)CC2CN1c1nc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)ccc1C(=O)NS(=O)(=O)c1cccc(n1)NCCC2CCCc1ccccc1
• InChI: InChI=1S/C38H44F3N7O4S/c1-36(2)24-28-25-47(36)34-29(14-15-31(44-34)48-22-17-32(45-48)52-23-20-37(18-19-37)38(39,40)41)35(49)46-53(50,51)33-13-7-12-30(43-33)42-21-16-27(28)11-6-10-26-8-4-3-5-9-26/h3-5,7-9,12-15,17,22,27-28H,6,10-11,16,18-21,23-25H2,1-2H3,(H,42,43)(H,46,49)
• InChIKey: FMRNGWHHZWJLBV-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 131.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.88
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-2,2-dioxo-15-(3-phenylpropyl)-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

The IUPAC name of 12,12-dimethyl-2,2-dioxo-15-(3-phenylpropyl)-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (CID 156639446) is 12,12-dimethyl-2,2-dioxo-15-(3-phenylpropyl)-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

What is the SMILES notation for 12,12-dimethyl-2,2-dioxo-15-(3-phenylpropyl)-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

The canonical SMILES for 12,12-dimethyl-2,2-dioxo-15-(3-phenylpropyl)-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is CC1(C)CC2CN1c1nc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)ccc1C(=O)NS(=O)(=O)c1cccc(n1)NCCC2CCCc1ccccc1.

What is the InChIKey of 12,12-dimethyl-2,2-dioxo-15-(3-phenylpropyl)-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

The InChIKey is FMRNGWHHZWJLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F3N7O4S/c1-36(2)24-28-25-47(36)34-29(14-15-31(44-34)48-22-17-32(45-48)52-23-20-37(18-19-37)38(39,40)41)35(49)46-53(50,51)33-13-7-12-30(43-33)42-21-16-27(28)11-6-10-26-8-4-3-5-9-26/h3-5,7-9,12-15,17,22,27-28H,6,10-11,16,18-21,23-25H2,1-2H3,(H,42,43)(H,46,49).

What are the key properties of 12,12-dimethyl-2,2-dioxo-15-(3-phenylpropyl)-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

12,12-dimethyl-2,2-dioxo-15-(3-phenylpropyl)-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one has a molecular weight of 751.88 g/mol, XLogP of 6.95, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 12,12-dimethyl-2,2-dioxo-15-(3-phenylpropyl)-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is sourced from PubChem (CID 156639446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).