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

C29H33F3N6O3S — CID 139428265

IUPAC12,12-dimethyl-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC1(C)CC2CCCOc3cccc(n3)SNC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C29H33F3N6O3S/c1-27(2)17-19-5-4-15-40-22-6-3-7-24(34-22)42-36-26(39)20-8-9-21(33-25(20)37(27)18-19)38-14-10-23(35-38)41-16-13-28(11-12-28)29(30,31)32/h3,6-10,14,19H,4-5,11-13,15-18H2,1-2H3,(H,36,39)
InChIKeyVNFSIASFRGMEHD-UHFFFAOYSA-N
MW602.68 g/mol
LogP5.99
Rot. Bonds5

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

12,12-dimethyl-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (PubChem CID 139428265) has the molecular formula C29H33F3N6O3S and a molecular weight of 602.68 g/mol. Its IUPAC name is 12,12-dimethyl-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2-thia-3,9,11,23-tetrazatetracyclo[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-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
PubChem CID139428265
Molecular FormulaC29H33F3N6O3S
Molecular Weight602.68 g/mol
Exact Mass602.23
IUPAC Name12,12-dimethyl-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC1(C)CC2CCCOc3cccc(n3)SNC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C29H33F3N6O3S/c1-27(2)17-19-5-4-15-40-22-6-3-7-24(34-22)42-36-26(39)20-8-9-21(33-25(20)37(27)18-19)38-14-10-23(35-38)41-16-13-28(11-12-28)29(30,31)32/h3,6-10,14,19H,4-5,11-13,15-18H2,1-2H3,(H,36,39)
InChIKeyVNFSIASFRGMEHD-UHFFFAOYSA-N
XLogP5.99
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.68
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 12,12-dimethyl-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2-thia-3,9,11,23-tetrazatetracyclo[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-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2-thia-3,9,11,23-tetrazatetracyclo[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-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (CID 139428265) is 12,12-dimethyl-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2-thia-3,9,11,23-tetrazatetracyclo[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-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2-thia-3,9,11,23-tetrazatetracyclo[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-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is CC1(C)CC2CCCOc3cccc(n3)SNC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2.
What is the InChIKey of 12,12-dimethyl-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The InChIKey is VNFSIASFRGMEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O3S/c1-27(2)17-19-5-4-15-40-22-6-3-7-24(34-22)42-36-26(39)20-8-9-21(33-25(20)37(27)18-19)38-14-10-23(35-38)41-16-13-28(11-12-28)29(30,31)32/h3,6-10,14,19H,4-5,11-13,15-18H2,1-2H3,(H,36,39).
What are the key properties of 12,12-dimethyl-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2-thia-3,9,11,23-tetrazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
12,12-dimethyl-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2-thia-3,9,11,23-tetrazatetracyclo[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 602.68 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-18-oxa-2-thia-3,9,11,23-tetrazatetracyclo[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 139428265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).