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

C28H35F3N6O3S — CID 139428395

IUPAC20,20-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
SMILESCC1(C)CC2CCCn3ccc(n3)SNC(=O)c3ccc(N4CCC(OCCC5(C(F)(F)F)CC5)C4=O)nc3N1C2
InChIInChI=1S/C28H35F3N6O3S/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/h5-6,8,13,18,20H,3-4,7,9-12,14-17H2,1-2H3,(H,34,38)
InChIKeyBMIJLXNFXKAAAR-UHFFFAOYSA-N
MW592.69 g/mol
LogP4.97
Rot. Bonds5

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

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 (PubChem CID 139428395) has the molecular formula C28H35F3N6O3S and a molecular weight of 592.69 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.

Molecular Properties

Compound Name20,20-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
PubChem CID139428395
Molecular FormulaC28H35F3N6O3S
Molecular Weight592.69 g/mol
Exact Mass592.24
IUPAC Name20,20-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
SMILESCC1(C)CC2CCCn3ccc(n3)SNC(=O)c3ccc(N4CCC(OCCC5(C(F)(F)F)CC5)C4=O)nc3N1C2
InChIInChI=1S/C28H35F3N6O3S/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/h5-6,8,13,18,20H,3-4,7,9-12,14-17H2,1-2H3,(H,34,38)
InChIKeyBMIJLXNFXKAAAR-UHFFFAOYSA-N
XLogP4.97
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.69
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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?
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 (CID 139428395) 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.
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?
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 is CC1(C)CC2CCCn3ccc(n3)SNC(=O)c3ccc(N4CCC(OCCC5(C(F)(F)F)CC5)C4=O)nc3N1C2.
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?
The InChIKey is BMIJLXNFXKAAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N6O3S/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/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-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?
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 has a molecular weight of 592.69 g/mol, XLogP of 4.97, 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 is sourced from PubChem (CID 139428395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).