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

C25H26ClF2N5O4S — CID 166649753

IUPAC[6-chloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(4-aminosulfanyl-2,5-difluorobenzoyl)-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)c1cc(F)c(SN)cc1F)C2
InChIInChI=1S/C25H26ClF2N5O4S/c1-25(2,3)23(35)31-18-4-5-21(26)30-19(18)12-37-24(36)33-10-13-8-32(9-14(13)11-33)22(34)15-6-17(28)20(38-29)7-16(15)27/h4-7H,8-12,29H2,1-3H3,(H,31,35)
InChIKeyACYWLDJBNOTTIM-UHFFFAOYSA-N
MW566.03 g/mol
LogP4.37
Rot. Bonds5

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

[6-chloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(4-aminosulfanyl-2,5-difluorobenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 166649753) has the molecular formula C25H26ClF2N5O4S and a molecular weight of 566.03 g/mol. Its IUPAC name is [6-chloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(4-aminosulfanyl-2,5-difluorobenzoyl)-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-(4-aminosulfanyl-2,5-difluorobenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID166649753
Molecular FormulaC25H26ClF2N5O4S
Molecular Weight566.03 g/mol
Exact Mass565.14
IUPAC Name[6-chloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(4-aminosulfanyl-2,5-difluorobenzoyl)-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)c1cc(F)c(SN)cc1F)C2
InChIInChI=1S/C25H26ClF2N5O4S/c1-25(2,3)23(35)31-18-4-5-21(26)30-19(18)12-37-24(36)33-10-13-8-32(9-14(13)11-33)22(34)15-6-17(28)20(38-29)7-16(15)27/h4-7H,8-12,29H2,1-3H3,(H,31,35)
InChIKeyACYWLDJBNOTTIM-UHFFFAOYSA-N
XLogP4.37
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.03
LogP ≤ 54.37
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', '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-(4-aminosulfanyl-2,5-difluorobenzoyl)-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-(4-aminosulfanyl-2,5-difluorobenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 166649753) is [6-chloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(4-aminosulfanyl-2,5-difluorobenzoyl)-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-(4-aminosulfanyl-2,5-difluorobenzoyl)-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-(4-aminosulfanyl-2,5-difluorobenzoyl)-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)c1cc(F)c(SN)cc1F)C2.
What is the InChIKey of [6-chloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(4-aminosulfanyl-2,5-difluorobenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is ACYWLDJBNOTTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N5O4S/c1-25(2,3)23(35)31-18-4-5-21(26)30-19(18)12-37-24(36)33-10-13-8-32(9-14(13)11-33)22(34)15-6-17(28)20(38-29)7-16(15)27/h4-7H,8-12,29H2,1-3H3,(H,31,35).
What are the key properties of [6-chloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(4-aminosulfanyl-2,5-difluorobenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
[6-chloro-3-(2,2-dimethylpropanoylamino)-2-pyridinyl]methyl 2-(4-aminosulfanyl-2,5-difluorobenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 566.03 g/mol, XLogP of 4.37, 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-(4-aminosulfanyl-2,5-difluorobenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 166649753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).