[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 5-(2-fluoro-4-sulfamoylphenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate

C25H27F4N5O7S2 — CID 126720505

IUPAC[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 5-(2-fluoro-4-sulfamoylphenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)C(=O)Nc1cc(C(F)(F)F)cnc1COC(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc(S(N)(=O)=O)cc1F)C2
InChIInChI=1S/C25H27F4N5O7S2/c1-24(2,3)22(35)32-19-6-16(25(27,28)29)8-31-20(19)13-41-23(36)33-9-14-11-34(12-15(14)10-33)43(39,40)21-5-4-17(7-18(21)26)42(30,37)38/h4-8H,9-13H2,1-3H3,(H,32,35)(H2,30,37,38)
InChIKeyDYNFMEUREYYYSN-UHFFFAOYSA-N
MW649.65 g/mol
LogP2.82
Rot. Bonds6

About [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 5-(2-fluoro-4-sulfamoylphenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate

[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 5-(2-fluoro-4-sulfamoylphenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate (PubChem CID 126720505) has the molecular formula C25H27F4N5O7S2 and a molecular weight of 649.65 g/mol. Its IUPAC name is [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 5-(2-fluoro-4-sulfamoylphenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Name[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 5-(2-fluoro-4-sulfamoylphenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
PubChem CID126720505
Molecular FormulaC25H27F4N5O7S2
Molecular Weight649.65 g/mol
Exact Mass649.13
IUPAC Name[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 5-(2-fluoro-4-sulfamoylphenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)C(=O)Nc1cc(C(F)(F)F)cnc1COC(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc(S(N)(=O)=O)cc1F)C2
InChIInChI=1S/C25H27F4N5O7S2/c1-24(2,3)22(35)32-19-6-16(25(27,28)29)8-31-20(19)13-41-23(36)33-9-14-11-34(12-15(14)10-33)43(39,40)21-5-4-17(7-18(21)26)42(30,37)38/h4-8H,9-13H2,1-3H3,(H,32,35)(H2,30,37,38)
InChIKeyDYNFMEUREYYYSN-UHFFFAOYSA-N
XLogP2.82
TPSA169.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.65
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 5-(2-fluoro-4-sulfamoylphenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The IUPAC name of [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 5-(2-fluoro-4-sulfamoylphenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate (CID 126720505) is [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 5-(2-fluoro-4-sulfamoylphenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate.
What is the SMILES notation for [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 5-(2-fluoro-4-sulfamoylphenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The canonical SMILES for [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 5-(2-fluoro-4-sulfamoylphenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate is CC(C)(C)C(=O)Nc1cc(C(F)(F)F)cnc1COC(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc(S(N)(=O)=O)cc1F)C2.
What is the InChIKey of [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 5-(2-fluoro-4-sulfamoylphenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The InChIKey is DYNFMEUREYYYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N5O7S2/c1-24(2,3)22(35)32-19-6-16(25(27,28)29)8-31-20(19)13-41-23(36)33-9-14-11-34(12-15(14)10-33)43(39,40)21-5-4-17(7-18(21)26)42(30,37)38/h4-8H,9-13H2,1-3H3,(H,32,35)(H2,30,37,38).
What are the key properties of [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 5-(2-fluoro-4-sulfamoylphenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 5-(2-fluoro-4-sulfamoylphenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate has a molecular weight of 649.65 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 5-(2-fluoro-4-sulfamoylphenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate is sourced from PubChem (CID 126720505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).