(2E)-2-ethylidene-12,12-dimethyl-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ4-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one

C32H39F3N6O3S — CID 163804266

About (2E)-2-ethylidene-12,12-dimethyl-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ4-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one

(2E)-2-ethylidene-12,12-dimethyl-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ4-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one (PubChem CID 163804266) has the molecular formula C32H39F3N6O3S and a molecular weight of 644.76 g/mol. Its IUPAC name is (2E)-2-ethylidene-12,12-dimethyl-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ4-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one.

Molecular Properties

• Compound Name: (2E)-2-ethylidene-12,12-dimethyl-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ4-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one
• PubChem CID: 163804266
• Molecular Formula: C32H39F3N6O3S
• Molecular Weight: 644.76 g/mol
• Exact Mass: 644.28
• IUPAC Name: (2E)-2-ethylidene-12,12-dimethyl-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ4-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one
• SMILES: C/C=S1/NC(=O)c2ccc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)nc2N2CC(CCCCOc3ccc1cn3)CC2(C)C
• InChI: InChI=1S/C32H39F3N6O3S/c1-4-45-23-8-11-26(36-20-23)43-17-6-5-7-22-19-30(2,3)40(21-22)28-24(29(42)39-45)9-10-25(37-28)41-16-12-27(38-41)44-18-15-31(13-14-31)32(33,34)35/h4,8-12,16,20,22H,5-7,13-15,17-19,21H2,1-3H3,(H,39,42)
• InChIKey: NHQIZSRRPFGNNL-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 94.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.76
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethylidene-12,12-dimethyl-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ4-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one?

The IUPAC name of (2E)-2-ethylidene-12,12-dimethyl-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ4-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one (CID 163804266) is (2E)-2-ethylidene-12,12-dimethyl-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ4-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one.

What is the SMILES notation for (2E)-2-ethylidene-12,12-dimethyl-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ4-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one?

The canonical SMILES for (2E)-2-ethylidene-12,12-dimethyl-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ4-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one is C/C=S1/NC(=O)c2ccc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)nc2N2CC(CCCCOc3ccc1cn3)CC2(C)C.

What is the InChIKey of (2E)-2-ethylidene-12,12-dimethyl-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ4-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one?

The InChIKey is NHQIZSRRPFGNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N6O3S/c1-4-45-23-8-11-26(36-20-23)43-17-6-5-7-22-19-30(2,3)40(21-22)28-24(29(42)39-45)9-10-25(37-28)41-16-12-27(38-41)44-18-15-31(13-14-31)32(33,34)35/h4,8-12,16,20,22H,5-7,13-15,17-19,21H2,1-3H3,(H,39,42).

What are the key properties of (2E)-2-ethylidene-12,12-dimethyl-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ4-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one?

(2E)-2-ethylidene-12,12-dimethyl-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ4-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one has a molecular weight of 644.76 g/mol, XLogP of 6.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-ethylidene-12,12-dimethyl-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-19-oxa-2λ4-thia-3,9,11,21-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one is sourced from PubChem (CID 163804266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).