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

C25H25Cl2F2N5O6S — CID 126720495

IUPAC[5,6-dichloro-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)Nc1cc(Cl)c(Cl)nc1COC(=O)N1CC2=C(C1)CN(C(=O)c1ccc(S(N)(=O)=O)c(F)c1F)C2
InChIInChI=1S/C25H25Cl2F2N5O6S/c1-25(2,3)23(36)32-16-6-15(26)21(27)31-17(16)11-40-24(37)34-9-12-7-33(8-13(12)10-34)22(35)14-4-5-18(41(30,38)39)20(29)19(14)28/h4-6H,7-11H2,1-3H3,(H,32,36)(H2,30,38,39)
InChIKeyCRBIPFHCBLHMGJ-UHFFFAOYSA-N
MW632.47 g/mol
LogP3.70
Rot. Bonds5

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

[5,6-dichloro-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 126720495) has the molecular formula C25H25Cl2F2N5O6S and a molecular weight of 632.47 g/mol. Its IUPAC name is [5,6-dichloro-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[5,6-dichloro-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 CID126720495
Molecular FormulaC25H25Cl2F2N5O6S
Molecular Weight632.47 g/mol
Exact Mass631.09
IUPAC Name[5,6-dichloro-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)Nc1cc(Cl)c(Cl)nc1COC(=O)N1CC2=C(C1)CN(C(=O)c1ccc(S(N)(=O)=O)c(F)c1F)C2
InChIInChI=1S/C25H25Cl2F2N5O6S/c1-25(2,3)23(36)32-16-6-15(26)21(27)31-17(16)11-40-24(37)34-9-12-7-33(8-13(12)10-34)22(35)14-4-5-18(41(30,38)39)20(29)19(14)28/h4-6H,7-11H2,1-3H3,(H,32,36)(H2,30,38,39)
InChIKeyCRBIPFHCBLHMGJ-UHFFFAOYSA-N
XLogP3.70
TPSA152.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.47
LogP ≤ 53.70
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 [5,6-dichloro-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 [5,6-dichloro-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 126720495) is [5,6-dichloro-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 [5,6-dichloro-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 [5,6-dichloro-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)Nc1cc(Cl)c(Cl)nc1COC(=O)N1CC2=C(C1)CN(C(=O)c1ccc(S(N)(=O)=O)c(F)c1F)C2.
What is the InChIKey of [5,6-dichloro-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 CRBIPFHCBLHMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2F2N5O6S/c1-25(2,3)23(36)32-16-6-15(26)21(27)31-17(16)11-40-24(37)34-9-12-7-33(8-13(12)10-34)22(35)14-4-5-18(41(30,38)39)20(29)19(14)28/h4-6H,7-11H2,1-3H3,(H,32,36)(H2,30,38,39).
What are the key properties of [5,6-dichloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(2,3-difluoro-4-sulfamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
[5,6-dichloro-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 632.47 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6-dichloro-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 126720495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).