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

About 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

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 (PubChem CID 153335756) has the molecular formula C31H44F3N7O2S and a molecular weight of 635.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	153335756
Molecular Formula	C31H44F3N7O2S
Molecular Weight	635.80 g/mol
Exact Mass	635.32
IUPAC Name	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
SMILES	C=C/C1=N\C(=C)NCCCC2CN(c3nc(-n4ccc(OCCC(C)(C)C(F)(F)F)n4)ccc3C(=O)NS1)C(C)(C)C2.CC
InChI	InChI=1S/C29H38F3N7O2S.C2H6/c1-7-24-34-19(2)33-14-8-9-20-17-28(5,6)38(18-20)25-21(26(40)37-42-24)10-11-22(35-25)39-15-12-23(36-39)41-16-13-27(3,4)29(30,31)32;1-2/h7,10-12,15,20,33H,1-2,8-9,13-14,16-18H2,3-6H3,(H,37,40);1-2H3/b34-24+;
InChIKey	QOZPYKKIONTPMZ-SJVYMQGLSA-N
XLogP	7.07
TPSA	96.67 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.80
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=C/C1=N\C(=C)NCCCC2CN(c3nc(-n4ccc(OCCC(C)(C)C(F)(F)F)n4)ccc3C(=O)NS1)C(C)(C)C2.CC.

What is the InChIKey of 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?

The InChIKey is QOZPYKKIONTPMZ-SJVYMQGLSA-N. The full InChI is InChI=1S/C29H38F3N7O2S.C2H6/c1-7-24-34-19(2)33-14-8-9-20-17-28(5,6)38(18-20)25-21(26(40)37-42-24)10-11-22(35-25)39-15-12-23(36-39)41-16-13-27(3,4)29(30,31)32;1-2/h7,10-12,15,20,33H,1-2,8-9,13-14,16-18H2,3-6H3,(H,37,40);1-2H3/b34-24+;.

What are the key properties of 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?

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 has a molecular weight of 635.80 g/mol, XLogP of 7.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 153335756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).