12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.05,10.011,15]pentacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one

C30H36F3N7O4S — CID 139399709

About 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.05,10.011,15]pentacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one

12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.05,10.011,15]pentacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one (PubChem CID 139399709) has the molecular formula C30H36F3N7O4S and a molecular weight of 647.72 g/mol. Its IUPAC name is 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.05,10.011,15]pentacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one.

Molecular Properties

• Compound Name: 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.05,10.011,15]pentacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one
• PubChem CID: 139399709
• Molecular Formula: C30H36F3N7O4S
• Molecular Weight: 647.72 g/mol
• Exact Mass: 647.25
• IUPAC Name: 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.05,10.011,15]pentacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one
• SMILES: CC1(C)CCC2CCCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N21
• InChI: InChI=1S/C30H36F3N7O4S/c1-28(2)13-11-20-6-3-4-17-34-22-7-5-8-25(35-22)45(42,43)38-27(41)21-9-10-23(36-26(21)40(20)28)39-18-12-24(37-39)44-19-16-29(14-15-29)30(31,32)33/h5,7-10,12,18,20H,3-4,6,11,13-17,19H2,1-2H3,(H,34,35)(H,38,41)
• InChIKey: DFXLEQZYYWMFCJ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 131.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.72
LogP ≤ 5	5.24
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-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.05,10.011,15]pentacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one?

The IUPAC name of 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.05,10.011,15]pentacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one (CID 139399709) is 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.05,10.011,15]pentacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one.

What is the SMILES notation for 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.05,10.011,15]pentacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one?

The canonical SMILES for 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.05,10.011,15]pentacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one is CC1(C)CCC2CCCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N21.

What is the InChIKey of 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.05,10.011,15]pentacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one?

The InChIKey is DFXLEQZYYWMFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N7O4S/c1-28(2)13-11-20-6-3-4-17-34-22-7-5-8-25(35-22)45(42,43)38-27(41)21-9-10-23(36-26(21)40(20)28)39-18-12-24(37-39)44-19-16-29(14-15-29)30(31,32)33/h5,7-10,12,18,20H,3-4,6,11,13-17,19H2,1-2H3,(H,34,35)(H,38,41).

What are the key properties of 12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.05,10.011,15]pentacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one?

12,12-dimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.05,10.011,15]pentacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one has a molecular weight of 647.72 g/mol, XLogP of 5.24, 5 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-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.05,10.011,15]pentacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one is sourced from PubChem (CID 139399709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).