21,21-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,18,23-hexazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one

C28H36F3N7O5S — CID 147376344

About 21,21-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,18,23-hexazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one

21,21-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,18,23-hexazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one (PubChem CID 147376344) has the molecular formula C28H36F3N7O5S and a molecular weight of 639.70 g/mol. Its IUPAC name is 21,21-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,18,23-hexazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one.

Molecular Properties

• Compound Name: 21,21-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,18,23-hexazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one
• PubChem CID: 147376344
• Molecular Formula: C28H36F3N7O5S
• Molecular Weight: 639.70 g/mol
• Exact Mass: 639.25
• IUPAC Name: 21,21-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,18,23-hexazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one
• SMILES: CC1(C)CC2CN1c1nc(N3CCC(OCCC4(C(F)(F)F)CC4)C3=O)ccc1C(=O)NS(=O)(=O)c1ccn(n1)CCCN2
• InChI: InChI=1S/C28H36F3N7O5S/c1-26(2)16-18-17-38(26)23-19(24(39)35-44(41,42)22-7-13-36(34-22)12-3-11-32-18)4-5-21(33-23)37-14-6-20(25(37)40)43-15-10-27(8-9-27)28(29,30)31/h4-5,7,13,18,20,32H,3,6,8-12,14-17H2,1-2H3,(H,35,39)
• InChIKey: DKBYOVAWJQKEAB-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 138.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.70
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 21,21-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,18,23-hexazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one?

The IUPAC name of 21,21-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,18,23-hexazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one (CID 147376344) is 21,21-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,18,23-hexazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one.

What is the SMILES notation for 21,21-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,18,23-hexazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one?

The canonical SMILES for 21,21-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,18,23-hexazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one is CC1(C)CC2CN1c1nc(N3CCC(OCCC4(C(F)(F)F)CC4)C3=O)ccc1C(=O)NS(=O)(=O)c1ccn(n1)CCCN2.

What is the InChIKey of 21,21-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,18,23-hexazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one?

The InChIKey is DKBYOVAWJQKEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N7O5S/c1-26(2)16-18-17-38(26)23-19(24(39)35-44(41,42)22-7-13-36(34-22)12-3-11-32-18)4-5-21(33-23)37-14-6-20(25(37)40)43-15-10-27(8-9-27)28(29,30)31/h4-5,7,13,18,20,32H,3,6,8-12,14-17H2,1-2H3,(H,35,39).

What are the key properties of 21,21-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,18,23-hexazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one?

21,21-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,18,23-hexazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one has a molecular weight of 639.70 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 21,21-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,18,23-hexazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one is sourced from PubChem (CID 147376344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).