[6-chloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,3-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C25H26ClF2N5O6S — CID 126720565

IUPAC[6-chloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,3-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)C(=O)Nc1ccc(Cl)nc1COC(=O)N1CC2=C(C1)CN(C(=O)c1ccc(S(N)(=O)=O)c(F)c1F)C2
InChIInChI=1S/C25H26ClF2N5O6S/c1-25(2,3)23(35)31-16-5-7-19(26)30-17(16)12-39-24(36)33-10-13-8-32(9-14(13)11-33)22(34)15-4-6-18(40(29,37)38)21(28)20(15)27/h4-7H,8-12H2,1-3H3,(H,31,35)(H2,29,37,38)
InChIKeyQIENJTFBCLUNOG-UHFFFAOYSA-N
MW598.03 g/mol
LogP3.05
Rot. Bonds5

About [6-chloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,3-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate

[6-chloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,3-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 126720565) has the molecular formula C25H26ClF2N5O6S and a molecular weight of 598.03 g/mol. Its IUPAC name is [6-chloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,3-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[6-chloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,3-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID126720565
Molecular FormulaC25H26ClF2N5O6S
Molecular Weight598.03 g/mol
Exact Mass597.13
IUPAC Name[6-chloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,3-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)C(=O)Nc1ccc(Cl)nc1COC(=O)N1CC2=C(C1)CN(C(=O)c1ccc(S(N)(=O)=O)c(F)c1F)C2
InChIInChI=1S/C25H26ClF2N5O6S/c1-25(2,3)23(35)31-16-5-7-19(26)30-17(16)12-39-24(36)33-10-13-8-32(9-14(13)11-33)22(34)15-4-6-18(40(29,37)38)21(28)20(15)27/h4-7H,8-12H2,1-3H3,(H,31,35)(H2,29,37,38)
InChIKeyQIENJTFBCLUNOG-UHFFFAOYSA-N
XLogP3.05
TPSA152.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.03
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,3-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of [6-chloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,3-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 126720565) is [6-chloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,3-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for [6-chloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,3-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for [6-chloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,3-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)C(=O)Nc1ccc(Cl)nc1COC(=O)N1CC2=C(C1)CN(C(=O)c1ccc(S(N)(=O)=O)c(F)c1F)C2.
What is the InChIKey of [6-chloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,3-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is QIENJTFBCLUNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N5O6S/c1-25(2,3)23(35)31-16-5-7-19(26)30-17(16)12-39-24(36)33-10-13-8-32(9-14(13)11-33)22(34)15-4-6-18(40(29,37)38)21(28)20(15)27/h4-7H,8-12H2,1-3H3,(H,31,35)(H2,29,37,38).
What are the key properties of [6-chloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,3-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
[6-chloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,3-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 598.03 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,3-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 126720565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).