22,22-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one

C29H38F3N7O5S — CID 139400076

IUPAC22,22-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one
SMILESCC1(C)CC2CNCCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCC(OCCC5(C(F)(F)F)CC5)C4=O)nc3N1C2
InChIInChI=1S/C29H38F3N7O5S/c1-27(2)16-19-17-33-11-3-12-37-13-7-23(35-37)45(42,43)36-25(40)20-4-5-22(34-24(20)39(27)18-19)38-14-6-21(26(38)41)44-15-10-28(8-9-28)29(30,31)32/h4-5,7,13,19,21,33H,3,6,8-12,14-18H2,1-2H3,(H,36,40)
InChIKeyDQHHMKQWMWKTKX-UHFFFAOYSA-N
MW653.73 g/mol
LogP2.85
Rot. Bonds5

About 22,22-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one

22,22-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one (PubChem CID 139400076) has the molecular formula C29H38F3N7O5S and a molecular weight of 653.73 g/mol. Its IUPAC name is 22,22-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one.

Molecular Properties

Compound Name22,22-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one
PubChem CID139400076
Molecular FormulaC29H38F3N7O5S
Molecular Weight653.73 g/mol
Exact Mass653.26
IUPAC Name22,22-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one
SMILESCC1(C)CC2CNCCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCC(OCCC5(C(F)(F)F)CC5)C4=O)nc3N1C2
InChIInChI=1S/C29H38F3N7O5S/c1-27(2)16-19-17-33-11-3-12-37-13-7-23(35-37)45(42,43)36-25(40)20-4-5-22(34-24(20)39(27)18-19)38-14-6-21(26(38)41)44-15-10-28(8-9-28)29(30,31)32/h4-5,7,13,19,21,33H,3,6,8-12,14-18H2,1-2H3,(H,36,40)
InChIKeyDQHHMKQWMWKTKX-UHFFFAOYSA-N
XLogP2.85
TPSA138.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.73
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 22,22-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22,22-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one?
The IUPAC name of 22,22-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one (CID 139400076) is 22,22-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one.
What is the SMILES notation for 22,22-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one?
The canonical SMILES for 22,22-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one is CC1(C)CC2CNCCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCC(OCCC5(C(F)(F)F)CC5)C4=O)nc3N1C2.
What is the InChIKey of 22,22-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one?
The InChIKey is DQHHMKQWMWKTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N7O5S/c1-27(2)16-19-17-33-11-3-12-37-13-7-23(35-37)45(42,43)36-25(40)20-4-5-22(34-24(20)39(27)18-19)38-14-6-21(26(38)41)44-15-10-28(8-9-28)29(30,31)32/h4-5,7,13,19,21,33H,3,6,8-12,14-18H2,1-2H3,(H,36,40).
What are the key properties of 22,22-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one?
22,22-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one has a molecular weight of 653.73 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 22,22-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-thia-1,3,9,14,18,24-hexazatetracyclo[18.2.1.111,14.02,7]tetracosa-2(7),3,5,11(24),12-pentaen-8-one is sourced from PubChem (CID 139400076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).