12,12,18-trimethyl-2,2-dioxo-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

C30H36F3N7O4S — CID 139399808

IUPAC12,12,18-trimethyl-2,2-dioxo-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
SMILESCN1CCCC2CN(c3nc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)ccc3C(=O)NS(=O)(=O)c3cccc1n3)C(C)(C)C2
InChIInChI=1S/C30H36F3N7O4S/c1-28(2)18-20-6-5-15-38(3)22-7-4-8-25(34-22)45(42,43)37-27(41)21-9-10-23(35-26(21)39(28)19-20)40-16-11-24(36-40)44-17-14-29(12-13-29)30(31,32)33/h4,7-11,16,20H,5-6,12-15,17-19H2,1-3H3,(H,37,41)
InChIKeyUWQGAXPVQABSFV-UHFFFAOYSA-N
MW647.72 g/mol
LogP4.73
Rot. Bonds5

About 12,12,18-trimethyl-2,2-dioxo-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

12,12,18-trimethyl-2,2-dioxo-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 139399808) has the molecular formula C30H36F3N7O4S and a molecular weight of 647.72 g/mol. Its IUPAC name is 12,12,18-trimethyl-2,2-dioxo-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 Name12,12,18-trimethyl-2,2-dioxo-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 CID139399808
Molecular FormulaC30H36F3N7O4S
Molecular Weight647.72 g/mol
Exact Mass647.25
IUPAC Name12,12,18-trimethyl-2,2-dioxo-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
SMILESCN1CCCC2CN(c3nc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)ccc3C(=O)NS(=O)(=O)c3cccc1n3)C(C)(C)C2
InChIInChI=1S/C30H36F3N7O4S/c1-28(2)18-20-6-5-15-38(3)22-7-4-8-25(34-22)45(42,43)37-27(41)21-9-10-23(35-26(21)39(28)19-20)40-16-11-24(36-40)44-17-14-29(12-13-29)30(31,32)33/h4,7-11,16,20H,5-6,12-15,17-19H2,1-3H3,(H,37,41)
InChIKeyUWQGAXPVQABSFV-UHFFFAOYSA-N
XLogP4.73
TPSA122.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.72
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 12,12,18-trimethyl-2,2-dioxo-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,12,18-trimethyl-2,2-dioxo-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 12,12,18-trimethyl-2,2-dioxo-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 139399808) is 12,12,18-trimethyl-2,2-dioxo-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 12,12,18-trimethyl-2,2-dioxo-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 12,12,18-trimethyl-2,2-dioxo-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 CN1CCCC2CN(c3nc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)ccc3C(=O)NS(=O)(=O)c3cccc1n3)C(C)(C)C2.
What is the InChIKey of 12,12,18-trimethyl-2,2-dioxo-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 UWQGAXPVQABSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N7O4S/c1-28(2)18-20-6-5-15-38(3)22-7-4-8-25(34-22)45(42,43)37-27(41)21-9-10-23(35-26(21)39(28)19-20)40-16-11-24(36-40)44-17-14-29(12-13-29)30(31,32)33/h4,7-11,16,20H,5-6,12-15,17-19H2,1-3H3,(H,37,41).
What are the key properties of 12,12,18-trimethyl-2,2-dioxo-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?
12,12,18-trimethyl-2,2-dioxo-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 647.72 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12,18-trimethyl-2,2-dioxo-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 139399808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).