20,20-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-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

C28H35F3N6O5S — CID 153422372

IUPAC20,20-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-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
SMILESCC1(C)CC2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCC(OCCC5(C(F)(F)F)CC5)C4=O)nc3N1C2
InChIInChI=1S/C28H35F3N6O5S/c1-26(2)16-18-4-3-12-35-13-8-22(33-35)43(40,41)34-24(38)19-5-6-21(32-23(19)37(26)17-18)36-14-7-20(25(36)39)42-15-11-27(9-10-27)28(29,30)31/h5-6,8,13,18,20H,3-4,7,9-12,14-17H2,1-2H3,(H,34,38)
InChIKeyDWLGPVWCQYWDOE-UHFFFAOYSA-N
MW624.69 g/mol
LogP3.65
Rot. Bonds5

About 20,20-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-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

20,20-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-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 (PubChem CID 153422372) has the molecular formula C28H35F3N6O5S and a molecular weight of 624.69 g/mol. Its IUPAC name is 20,20-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-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.

Molecular Properties

Compound Name20,20-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-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
PubChem CID153422372
Molecular FormulaC28H35F3N6O5S
Molecular Weight624.69 g/mol
Exact Mass624.23
IUPAC Name20,20-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-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
SMILESCC1(C)CC2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCC(OCCC5(C(F)(F)F)CC5)C4=O)nc3N1C2
InChIInChI=1S/C28H35F3N6O5S/c1-26(2)16-18-4-3-12-35-13-8-22(33-35)43(40,41)34-24(38)19-5-6-21(32-23(19)37(26)17-18)36-14-7-20(25(36)39)42-15-11-27(9-10-27)28(29,30)31/h5-6,8,13,18,20H,3-4,7,9-12,14-17H2,1-2H3,(H,34,38)
InChIKeyDWLGPVWCQYWDOE-UHFFFAOYSA-N
XLogP3.65
TPSA126.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.69
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 20,20-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-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 with MolForge

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Related Compounds

Preparation of 20,20-dimethyl-4-(3-{2-[1-(trifluoromethyl)cyclopropyl]ethoxy}-1H-pyrazol-1-yl)-10lambda6-thia-1,3,9,14,22-pentaazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaene-8,10,10-trione
CID 139399708
(18S)-20,20-dimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10lambda6-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
CID 139399760
20,20-Dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10lambda6-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
CID 139399854
Preparation of (18S)-20,20-dimethyl-4-[3-(4,4,4-trifluoro-3,3-dimethylbutoxy)-1H-pyrazol-1-yl]-10lambda6-thia-1,3,9,14,22-pentaazatetracyclo[16.2.1.111,14.02,7]docosa-2,4,6,11(22),12-pentaene-8,10,10-trione
CID 139399891
(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-1-yl]-2lambda6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 139399909
Preparation of (14S)-12,12-dimethyl-8-(2-oxo-3-{2-[1-(trifluoromethyl) cyclopropyl]ethoxy}pyrrolidin-1-yl)-2lambda6-thia-3,9,11,18,23-pentaazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaene-2,2,4-trione
CID 139400067
Preparation of 12,20,20-trimethyl-4-(3-{2-[1-(trifluoromethyl)cyclopropyl]ethoxy}-1H-pyrazol-1-yl)-10lambda6-thia-1,3,9,14,22-pentaazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaene-8,10,10-trione
CID 139400083
(19R)-21,21-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10lambda6-thia-1,3,9,14,23-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one
CID 139400117
Preparation of 19,19-dimethyl-4-(3-{3-[1-(trifluoromethyl)cyclopropyl]propoxy}-1H-pyrazol-1-yl)-10lambda6-thia-1,3,9,14,21-pentaazatetracyclo[15.2.1.111,14.02,7]henicosa-2,4,6,11(21),12-pentaene-8,10,10-trione
CID 139400160
Preparation of 20,20-dimethyl-4-(3-{2-[1-(trifluoromethyl)cyclopropyl]ethoxy}-1H-pyrazol-1-yl)-17-oxa-10lambda6-thia-1,3,9,14,22-pentaazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaene-8,10,10-trione
CID 139400172
(18R)-20,20-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10lambda6-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
CID 139400187
(18R)-20,20-dimethyl-10,10-dioxo-4-[(3S)-2-oxo-3-[3-[1-(trifluoromethyl)cyclopropyl]propyl]pyrrolidin-1-yl]-10lambda6-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
CID 139400194

Frequently Asked Questions

What is the IUPAC name of 20,20-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-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?
The IUPAC name of 20,20-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-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 (CID 153422372) is 20,20-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-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.
What is the SMILES notation for 20,20-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-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?
The canonical SMILES for 20,20-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-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 is CC1(C)CC2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCC(OCCC5(C(F)(F)F)CC5)C4=O)nc3N1C2.
What is the InChIKey of 20,20-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-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?
The InChIKey is DWLGPVWCQYWDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N6O5S/c1-26(2)16-18-4-3-12-35-13-8-22(33-35)43(40,41)34-24(38)19-5-6-21(32-23(19)37(26)17-18)36-14-7-20(25(36)39)42-15-11-27(9-10-27)28(29,30)31/h5-6,8,13,18,20H,3-4,7,9-12,14-17H2,1-2H3,(H,34,38).
What are the key properties of 20,20-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-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?
20,20-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-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 has a molecular weight of 624.69 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 20,20-dimethyl-10,10-dioxo-4-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-1-yl]-10λ6-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 is sourced from PubChem (CID 153422372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).