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

C32H43F3N6O2S — CID 153336013

About 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

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 (PubChem CID 153336013) has the molecular formula C32H43F3N6O2S and a molecular weight of 632.80 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 153336013
• Molecular Formula: C32H43F3N6O2S
• Molecular Weight: 632.80 g/mol
• Exact Mass: 632.31
• IUPAC Name: 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
• SMILES: C=C/C1=N\C(=C)CCCCC2CN(c3nc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)ccc3C(=O)NS1)C(C)(C)C2.CC
• InChI: InChI=1S/C30H37F3N6O2S.C2H6/c1-5-25-34-20(2)8-6-7-9-21-18-28(3,4)38(19-21)26-22(27(40)37-42-25)10-11-23(35-26)39-16-12-24(36-39)41-17-15-29(13-14-29)30(31,32)33;1-2/h5,10-12,16,21H,1-2,6-9,13-15,17-19H2,3-4H3,(H,37,40);1-2H3/b34-25+
• InChIKey: GFSPMMBLFAGNRW-HXAPHQIMSA-N
• XLogP: 8.06
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.80
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=C/C1=N\C(=C)CCCCC2CN(c3nc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)ccc3C(=O)NS1)C(C)(C)C2.CC.

What is the InChIKey of 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?

The InChIKey is GFSPMMBLFAGNRW-HXAPHQIMSA-N. The full InChI is InChI=1S/C30H37F3N6O2S.C2H6/c1-5-25-34-20(2)8-6-7-9-21-18-28(3,4)38(19-21)26-22(27(40)37-42-25)10-11-23(35-26)39-16-12-24(36-39)41-17-15-29(13-14-29)30(31,32)33;1-2/h5,10-12,16,21H,1-2,6-9,13-15,17-19H2,3-4H3,(H,37,40);1-2H3/b34-25+;.

What are the key properties of 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?

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 has a molecular weight of 632.80 g/mol, XLogP of 8.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 153336013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).