2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-(4-fluorophenyl)-2-oxoacetamide

C35H31ClF4N8O4 — CID 90139203

IUPAC2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-(4-fluorophenyl)-2-oxoacetamide
SMILESO=C(Nc1ccc(F)cc1)C(=O)N1CC2CN(C(=O)c3ccc(Nc4nc(NC5(c6ccc(Cl)cc6)CC5)nc(OCC(F)(F)F)n4)cc3)CC2C1
InChIInChI=1S/C35H31ClF4N8O4/c36-24-5-3-23(4-6-24)34(13-14-34)46-32-43-31(44-33(45-32)52-19-35(38,39)40)42-27-9-1-20(2-10-27)29(50)47-15-21-17-48(18-22(21)16-47)30(51)28(49)41-26-11-7-25(37)8-12-26/h1-12,21-22H,13-19H2,(H,41,49)(H2,42,43,44,45,46)
InChIKeyBVCSLDBJAAFZDJ-UHFFFAOYSA-N
MW739.13 g/mol
LogP5.62
Rot. Bonds9

About 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-(4-fluorophenyl)-2-oxoacetamide

2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-(4-fluorophenyl)-2-oxoacetamide (PubChem CID 90139203) has the molecular formula C35H31ClF4N8O4 and a molecular weight of 739.13 g/mol. Its IUPAC name is 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-(4-fluorophenyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-(4-fluorophenyl)-2-oxoacetamide
PubChem CID90139203
Molecular FormulaC35H31ClF4N8O4
Molecular Weight739.13 g/mol
Exact Mass738.21
IUPAC Name2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-(4-fluorophenyl)-2-oxoacetamide
SMILESO=C(Nc1ccc(F)cc1)C(=O)N1CC2CN(C(=O)c3ccc(Nc4nc(NC5(c6ccc(Cl)cc6)CC5)nc(OCC(F)(F)F)n4)cc3)CC2C1
InChIInChI=1S/C35H31ClF4N8O4/c36-24-5-3-23(4-6-24)34(13-14-34)46-32-43-31(44-33(45-32)52-19-35(38,39)40)42-27-9-1-20(2-10-27)29(50)47-15-21-17-48(18-22(21)16-47)30(51)28(49)41-26-11-7-25(37)8-12-26/h1-12,21-22H,13-19H2,(H,41,49)(H2,42,43,44,45,46)
InChIKeyBVCSLDBJAAFZDJ-UHFFFAOYSA-N
XLogP5.62
TPSA141.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.13
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-(4-fluorophenyl)-2-oxoacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-(4-fluorophenyl)-2-oxoacetamide?
The IUPAC name of 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-(4-fluorophenyl)-2-oxoacetamide (CID 90139203) is 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-(4-fluorophenyl)-2-oxoacetamide.
What is the SMILES notation for 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-(4-fluorophenyl)-2-oxoacetamide?
The canonical SMILES for 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-(4-fluorophenyl)-2-oxoacetamide is O=C(Nc1ccc(F)cc1)C(=O)N1CC2CN(C(=O)c3ccc(Nc4nc(NC5(c6ccc(Cl)cc6)CC5)nc(OCC(F)(F)F)n4)cc3)CC2C1.
What is the InChIKey of 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-(4-fluorophenyl)-2-oxoacetamide?
The InChIKey is BVCSLDBJAAFZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClF4N8O4/c36-24-5-3-23(4-6-24)34(13-14-34)46-32-43-31(44-33(45-32)52-19-35(38,39)40)42-27-9-1-20(2-10-27)29(50)47-15-21-17-48(18-22(21)16-47)30(51)28(49)41-26-11-7-25(37)8-12-26/h1-12,21-22H,13-19H2,(H,41,49)(H2,42,43,44,45,46).
What are the key properties of 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-(4-fluorophenyl)-2-oxoacetamide?
2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-(4-fluorophenyl)-2-oxoacetamide has a molecular weight of 739.13 g/mol, XLogP of 5.62, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-(4-fluorophenyl)-2-oxoacetamide is sourced from PubChem (CID 90139203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).