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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide

C32H29ClF3N9O4S — CID 90139216

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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(Nc1nccs1)C(=O)N1CC2CN(C(=O)c3ccc(Nc4nc(NC5(c6ccc(Cl)cc6)CC5)nc(OCC(F)(F)F)n4)cc3)CC2C1
InChIInChI=1S/C32H29ClF3N9O4S/c33-22-5-3-21(4-6-22)31(9-10-31)43-28-40-27(41-29(42-28)49-17-32(34,35)36)38-23-7-1-18(2-8-23)25(47)44-13-19-15-45(16-20(19)14-44)26(48)24(46)39-30-37-11-12-50-30/h1-8,11-12,19-20H,9-10,13-17H2,(H,37,39,46)(H2,38,40,41,42,43)
InChIKeyYTDFZTLMJCXDLQ-UHFFFAOYSA-N
MW728.16 g/mol
LogP4.94
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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide

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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 90139216) has the molecular formula C32H29ClF3N9O4S and a molecular weight of 728.16 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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide.

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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide
PubChem CID90139216
Molecular FormulaC32H29ClF3N9O4S
Molecular Weight728.16 g/mol
Exact Mass727.17
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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(Nc1nccs1)C(=O)N1CC2CN(C(=O)c3ccc(Nc4nc(NC5(c6ccc(Cl)cc6)CC5)nc(OCC(F)(F)F)n4)cc3)CC2C1
InChIInChI=1S/C32H29ClF3N9O4S/c33-22-5-3-21(4-6-22)31(9-10-31)43-28-40-27(41-29(42-28)49-17-32(34,35)36)38-23-7-1-18(2-8-23)25(47)44-13-19-15-45(16-20(19)14-44)26(48)24(46)39-30-37-11-12-50-30/h1-8,11-12,19-20H,9-10,13-17H2,(H,37,39,46)(H2,38,40,41,42,43)
InChIKeyYTDFZTLMJCXDLQ-UHFFFAOYSA-N
XLogP4.94
TPSA154.57 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.16
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide 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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide?
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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide (CID 90139216) 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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide.
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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide?
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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide is O=C(Nc1nccs1)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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is YTDFZTLMJCXDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3N9O4S/c33-22-5-3-21(4-6-22)31(9-10-31)43-28-40-27(41-29(42-28)49-17-32(34,35)36)38-23-7-1-18(2-8-23)25(47)44-13-19-15-45(16-20(19)14-44)26(48)24(46)39-30-37-11-12-50-30/h1-8,11-12,19-20H,9-10,13-17H2,(H,37,39,46)(H2,38,40,41,42,43).
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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide?
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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 728.16 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 11 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]-2-oxo-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 90139216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).