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

C31H40F3N7O2S — CID 153336115

About 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

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 (PubChem CID 153336115) has the molecular formula C31H40F3N7O2S and a molecular weight of 631.77 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 153336115
• Molecular Formula: C31H40F3N7O2S
• Molecular Weight: 631.77 g/mol
• Exact Mass: 631.29
• IUPAC Name: 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
• SMILES: C.CC1(C)CC2CCCCNc3ccc(cn3)SNC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2
• InChI: InChI=1S/C30H36F3N7O2S.CH4/c1-28(2)17-20-5-3-4-14-34-23-8-6-21(18-35-23)43-38-27(41)22-7-9-24(36-26(22)39(28)19-20)40-15-10-25(37-40)42-16-13-29(11-12-29)30(31,32)33;/h6-10,15,18,20H,3-5,11-14,16-17,19H2,1-2H3,(H,34,35)(H,38,41);1H4
• InChIKey: IRCCLWRTFZONGL-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.77
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.CC1(C)CC2CCCCNc3ccc(cn3)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]-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?

The InChIKey is IRCCLWRTFZONGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N7O2S.CH4/c1-28(2)17-20-5-3-4-14-34-23-8-6-21(18-35-23)43-38-27(41)22-7-9-24(36-26(22)39(28)19-20)40-15-10-25(37-40)42-16-13-29(11-12-29)30(31,32)33;/h6-10,15,18,20H,3-5,11-14,16-17,19H2,1-2H3,(H,34,35)(H,38,41);1H4.

What are the key properties of 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?

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 has a molecular weight of 631.77 g/mol, XLogP of 7.05, 5 rotatable bonds, 2 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]-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 is sourced from PubChem (CID 153336115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).