12,12-dimethyl-2,2-dioxo-16-phenyl-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

C35H38F3N7O4S — CID 156638994

About 12,12-dimethyl-2,2-dioxo-16-phenyl-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-16-phenyl-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 156638994) has the molecular formula C35H38F3N7O4S and a molecular weight of 709.80 g/mol. Its IUPAC name is 12,12-dimethyl-2,2-dioxo-16-phenyl-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-16-phenyl-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: 156638994
• Molecular Formula: C35H38F3N7O4S
• Molecular Weight: 709.80 g/mol
• Exact Mass: 709.27
• IUPAC Name: 12,12-dimethyl-2,2-dioxo-16-phenyl-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)CC2CC(c3ccccc3)CNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2
• InChI: InChI=1S/C35H38F3N7O4S/c1-33(2)20-23-19-25(24-7-4-3-5-8-24)21-39-27-9-6-10-30(40-27)50(47,48)43-32(46)26-11-12-28(41-31(26)44(33)22-23)45-17-13-29(42-45)49-18-16-34(14-15-34)35(36,37)38/h3-13,17,23,25H,14-16,18-22H2,1-2H3,(H,39,40)(H,43,46)
• InChIKey: BLKRSVYEIWYXNV-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 131.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.80
LogP ≤ 5	6.10
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-16-phenyl-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-16-phenyl-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 156638994) is 12,12-dimethyl-2,2-dioxo-16-phenyl-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-16-phenyl-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-16-phenyl-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)CC2CC(c3ccccc3)CNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2.

What is the InChIKey of 12,12-dimethyl-2,2-dioxo-16-phenyl-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 BLKRSVYEIWYXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N7O4S/c1-33(2)20-23-19-25(24-7-4-3-5-8-24)21-39-27-9-6-10-30(40-27)50(47,48)43-32(46)26-11-12-28(41-31(26)44(33)22-23)45-17-13-29(42-45)49-18-16-34(14-15-34)35(36,37)38/h3-13,17,23,25H,14-16,18-22H2,1-2H3,(H,39,40)(H,43,46).

What are the key properties of 12,12-dimethyl-2,2-dioxo-16-phenyl-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-16-phenyl-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 709.80 g/mol, XLogP of 6.10, 6 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-16-phenyl-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 156638994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).