20,20-dimethyl-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;propane

C31H43F3N6O3S — CID 153335752

About 20,20-dimethyl-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;propane

20,20-dimethyl-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;propane (PubChem CID 153335752) has the molecular formula C31H43F3N6O3S and a molecular weight of 636.79 g/mol. Its IUPAC name is 20,20-dimethyl-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;propane.

Molecular Properties

• Compound Name: 20,20-dimethyl-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;propane
• PubChem CID: 153335752
• Molecular Formula: C31H43F3N6O3S
• Molecular Weight: 636.79 g/mol
• Exact Mass: 636.31
• IUPAC Name: 20,20-dimethyl-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;propane
• SMILES: CC1(C)CC2CCCn3ccc(n3)SNC(=O)c3ccc(N4CCC(OCCC5(C(F)(F)F)CC5)C4=O)nc3N1C2.CCC
• InChI: InChI=1S/C28H35F3N6O3S.C3H8/c1-26(2)16-18-4-3-12-35-13-8-22(33-35)41-34-24(38)19-5-6-21(32-23(19)37(26)17-18)36-14-7-20(25(36)39)40-15-11-27(9-10-27)28(29,30)31;1-3-2/h5-6,8,13,18,20H,3-4,7,9-12,14-17H2,1-2H3,(H,34,38);3H2,1-2H3
• InChIKey: IUFPPDXTSYEMSH-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.79
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20,20-dimethyl-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;propane?

The IUPAC name of 20,20-dimethyl-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;propane (CID 153335752) is 20,20-dimethyl-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;propane.

What is the SMILES notation for 20,20-dimethyl-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;propane?

The canonical SMILES for 20,20-dimethyl-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;propane is CC1(C)CC2CCCn3ccc(n3)SNC(=O)c3ccc(N4CCC(OCCC5(C(F)(F)F)CC5)C4=O)nc3N1C2.CCC.

What is the InChIKey of 20,20-dimethyl-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;propane?

The InChIKey is IUFPPDXTSYEMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N6O3S.C3H8/c1-26(2)16-18-4-3-12-35-13-8-22(33-35)41-34-24(38)19-5-6-21(32-23(19)37(26)17-18)36-14-7-20(25(36)39)40-15-11-27(9-10-27)28(29,30)31;1-3-2/h5-6,8,13,18,20H,3-4,7,9-12,14-17H2,1-2H3,(H,34,38);3H2,1-2H3.

What are the key properties of 20,20-dimethyl-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;propane?

20,20-dimethyl-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;propane has a molecular weight of 636.79 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 20,20-dimethyl-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;propane is sourced from PubChem (CID 153335752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).