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

C31H36F3N11O2S — CID 156639614

About 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

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 (PubChem CID 156639614) has the molecular formula C31H36F3N11O2S and a molecular weight of 683.77 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 156639614
• Molecular Formula: C31H36F3N11O2S
• Molecular Weight: 683.77 g/mol
• Exact Mass: 683.27
• IUPAC Name: 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
• SMILES: CC1(C)CC2CCCn3nnnc3CNc3cccc(n3)SNC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2
• InChI: InChI=1S/C31H36F3N11O2S/c1-29(2)17-20-5-4-14-45-24(38-41-42-45)18-35-22-6-3-7-26(36-22)48-40-28(46)21-8-9-23(37-27(21)43(29)19-20)44-15-10-25(39-44)47-16-13-30(11-12-30)31(32,33)34/h3,6-10,15,20H,4-5,11-14,16-19H2,1-2H3,(H,35,36)(H,40,46)
• InChIKey: WUTPNZZQMPSKGF-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 140.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	683.77
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(C)CC2CCCn3nnnc3CNc3cccc(n3)SNC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2.

What is the InChIKey of 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?

The InChIKey is WUTPNZZQMPSKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N11O2S/c1-29(2)17-20-5-4-14-45-24(38-41-42-45)18-35-22-6-3-7-26(36-22)48-40-28(46)21-8-9-23(37-27(21)43(29)19-20)44-15-10-25(39-44)47-16-13-30(11-12-30)31(32,33)34/h3,6-10,15,20H,4-5,11-14,16-19H2,1-2H3,(H,35,36)(H,40,46).

What are the key properties of 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?

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 has a molecular weight of 683.77 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 156639614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).