(11E)-11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one

C28H34F3N7O2S — CID 153335676

IUPAC(11E)-11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one
SMILESC=C/C1=N\C(=C)NCCCC2CN(c3nc(-n4ccc(OCC5(C(F)(F)F)CC5)n4)ccc3C(=O)NS1)C(C)(C)C2
InChIInChI=1S/C28H34F3N7O2S/c1-5-23-33-18(2)32-13-6-7-19-15-26(3,4)37(16-19)24-20(25(39)36-41-23)8-9-21(34-24)38-14-10-22(35-38)40-17-27(11-12-27)28(29,30)31/h5,8-10,14,19,32H,1-2,6-7,11-13,15-17H2,3-4H3,(H,36,39)/b33-23+
InChIKeyHIKCSIAWUCJBQV-GZZLJNBRSA-N
MW589.69 g/mol
LogP5.41
Rot. Bonds5

About (11E)-11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one

(11E)-11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one (PubChem CID 153335676) has the molecular formula C28H34F3N7O2S and a molecular weight of 589.69 g/mol. Its IUPAC name is (11E)-11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one.

Molecular Properties

Compound Name(11E)-11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one
PubChem CID153335676
Molecular FormulaC28H34F3N7O2S
Molecular Weight589.69 g/mol
Exact Mass589.24
IUPAC Name(11E)-11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one
SMILESC=C/C1=N\C(=C)NCCCC2CN(c3nc(-n4ccc(OCC5(C(F)(F)F)CC5)n4)ccc3C(=O)NS1)C(C)(C)C2
InChIInChI=1S/C28H34F3N7O2S/c1-5-23-33-18(2)32-13-6-7-19-15-26(3,4)37(16-19)24-20(25(39)36-41-23)8-9-21(34-24)38-14-10-22(35-38)40-17-27(11-12-27)28(29,30)31/h5,8-10,14,19,32H,1-2,6-7,11-13,15-17H2,3-4H3,(H,36,39)/b33-23+
InChIKeyHIKCSIAWUCJBQV-GZZLJNBRSA-N
XLogP5.41
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (11E)-11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;(11E)-11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrazol-1-yl]-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one
CID 153335756
11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,12-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one
CID 153336014
ethane;11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,12-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one
CID 153336013
12,12-dimethyl-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-thia-3,9,11,19,21-pentazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one;methane
CID 153336115
8-[3-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-12,12-dimethyl-2-thia-3,9,11,20,25-pentazatetracyclo[19.3.1.111,14.05,10]hexacosa-1(24),5(10),6,8,21(25),22-hexaen-4-one
CID 167248340
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
11-(aminomethylidene)-20,20-dimethyl-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,13-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,12-tetraen-8-one
CID 174071172
(5R)-7,7-dimethyl-17,17-dioxo-11-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one
CID 139400136
7,7-dimethyl-17,17-dioxo-11-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-17λ6-thia-2,8,10,16,22-pentazatetracyclo[16.3.1.15,8.09,14]tricosa-1(22),9(14),10,12,18,20-hexaen-15-one
CID 139389562
14,14-dimethyl-18-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-24-thia-2,5,6,7,8,15,17,23,29-nonazapentacyclo[23.3.1.112,15.04,8.016,21]triaconta-1(29),4,6,16(21),17,19,25,27-octaen-22-one
CID 156639614
(14S)-8-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-12,12-dimethyl-22-phenylmethoxy-2-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 139428582
12,12-dimethyl-8-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-15-oxa-2-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 139428456

Frequently Asked Questions

What is the IUPAC name of (11E)-11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one?
The IUPAC name of (11E)-11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one (CID 153335676) is (11E)-11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one.
What is the SMILES notation for (11E)-11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one?
The canonical SMILES for (11E)-11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one is C=C/C1=N\C(=C)NCCCC2CN(c3nc(-n4ccc(OCC5(C(F)(F)F)CC5)n4)ccc3C(=O)NS1)C(C)(C)C2.
What is the InChIKey of (11E)-11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one?
The InChIKey is HIKCSIAWUCJBQV-GZZLJNBRSA-N. The full InChI is InChI=1S/C28H34F3N7O2S/c1-5-23-33-18(2)32-13-6-7-19-15-26(3,4)37(16-19)24-20(25(39)36-41-23)8-9-21(34-24)38-14-10-22(35-38)40-17-27(11-12-27)28(29,30)31/h5,8-10,14,19,32H,1-2,6-7,11-13,15-17H2,3-4H3,(H,36,39)/b33-23+.
What are the key properties of (11E)-11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one?
(11E)-11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one has a molecular weight of 589.69 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one is sourced from PubChem (CID 153335676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).