12,12-dimethyl-2,2-dioxo-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-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

C29H34F3N7O5S — CID 139399853

IUPAC12,12-dimethyl-2,2-dioxo-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-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
SMILESCC1(C)CC2CN1c1nc(-n3ccc(OCCCC4(C(F)(F)F)CC4)n3)ccc1C(=O)NS(=O)(=O)c1cccc(n1)NCCO2
InChIInChI=1S/C29H34F3N7O5S/c1-27(2)17-19-18-38(27)25-20(26(40)37-45(41,42)24-6-3-5-21(34-24)33-13-16-43-19)7-8-22(35-25)39-14-9-23(36-39)44-15-4-10-28(11-12-28)29(30,31)32/h3,5-9,14,19H,4,10-13,15-18H2,1-2H3,(H,33,34)(H,37,40)
InChIKeyGCCURUUCPNDJIW-UHFFFAOYSA-N
MW649.70 g/mol
LogP4.08
Rot. Bonds6

About 12,12-dimethyl-2,2-dioxo-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-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-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-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 139399853) has the molecular formula C29H34F3N7O5S and a molecular weight of 649.70 g/mol. Its IUPAC name is 12,12-dimethyl-2,2-dioxo-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-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-dimethyl-2,2-dioxo-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-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 CID139399853
Molecular FormulaC29H34F3N7O5S
Molecular Weight649.70 g/mol
Exact Mass649.23
IUPAC Name12,12-dimethyl-2,2-dioxo-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-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
SMILESCC1(C)CC2CN1c1nc(-n3ccc(OCCCC4(C(F)(F)F)CC4)n3)ccc1C(=O)NS(=O)(=O)c1cccc(n1)NCCO2
InChIInChI=1S/C29H34F3N7O5S/c1-27(2)17-19-18-38(27)25-20(26(40)37-45(41,42)24-6-3-5-21(34-24)33-13-16-43-19)7-8-22(35-25)39-14-9-23(36-39)44-15-4-10-28(11-12-28)29(30,31)32/h3,5-9,14,19H,4,10-13,15-18H2,1-2H3,(H,33,34)(H,37,40)
InChIKeyGCCURUUCPNDJIW-UHFFFAOYSA-N
XLogP4.08
TPSA140.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.70
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 12,12-dimethyl-2,2-dioxo-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-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-dimethyl-2,2-dioxo-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-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-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-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 139399853) is 12,12-dimethyl-2,2-dioxo-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-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-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-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-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-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(OCCCC4(C(F)(F)F)CC4)n3)ccc1C(=O)NS(=O)(=O)c1cccc(n1)NCCO2.
What is the InChIKey of 12,12-dimethyl-2,2-dioxo-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-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 GCCURUUCPNDJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N7O5S/c1-27(2)17-19-18-38(27)25-20(26(40)37-45(41,42)24-6-3-5-21(34-24)33-13-16-43-19)7-8-22(35-25)39-14-9-23(36-39)44-15-4-10-28(11-12-28)29(30,31)32/h3,5-9,14,19H,4,10-13,15-18H2,1-2H3,(H,33,34)(H,37,40).
What are the key properties of 12,12-dimethyl-2,2-dioxo-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-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-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-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 649.70 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-2,2-dioxo-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-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 139399853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).