1-(2-amino-3,3-dimethylbutanoyl)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide

C25H36FN7O2 — CID 77477165

IUPAC1-(2-amino-3,3-dimethylbutanoyl)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
SMILESCC(C)NC(=O)N1CC(Cn2cc(-c3ccc(F)cc3)nn2)C2C1CCN2C(=O)C(N)C(C)(C)C
InChIInChI=1S/C25H36FN7O2/c1-15(2)28-24(35)33-13-17(12-31-14-19(29-30-31)16-6-8-18(26)9-7-16)21-20(33)10-11-32(21)23(34)22(27)25(3,4)5/h6-9,14-15,17,20-22H,10-13,27H2,1-5H3,(H,28,35)
InChIKeySCNLQARIVIGUOQ-UHFFFAOYSA-N
MW485.61 g/mol
LogP2.48
Rot. Bonds5

About 1-(2-amino-3,3-dimethylbutanoyl)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide

1-(2-amino-3,3-dimethylbutanoyl)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide (PubChem CID 77477165) has the molecular formula C25H36FN7O2 and a molecular weight of 485.61 g/mol. Its IUPAC name is 1-(2-amino-3,3-dimethylbutanoyl)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide.

Molecular Properties

Compound Name1-(2-amino-3,3-dimethylbutanoyl)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
PubChem CID77477165
Molecular FormulaC25H36FN7O2
Molecular Weight485.61 g/mol
Exact Mass485.29
IUPAC Name1-(2-amino-3,3-dimethylbutanoyl)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
SMILESCC(C)NC(=O)N1CC(Cn2cc(-c3ccc(F)cc3)nn2)C2C1CCN2C(=O)C(N)C(C)(C)C
InChIInChI=1S/C25H36FN7O2/c1-15(2)28-24(35)33-13-17(12-31-14-19(29-30-31)16-6-8-18(26)9-7-16)21-20(33)10-11-32(21)23(34)22(27)25(3,4)5/h6-9,14-15,17,20-22H,10-13,27H2,1-5H3,(H,28,35)
InChIKeySCNLQARIVIGUOQ-UHFFFAOYSA-N
XLogP2.48
TPSA109.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(2-amino-3,3-dimethylbutanoyl)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3,3-dimethylbutanoyl)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide?
The IUPAC name of 1-(2-amino-3,3-dimethylbutanoyl)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide (CID 77477165) is 1-(2-amino-3,3-dimethylbutanoyl)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide.
What is the SMILES notation for 1-(2-amino-3,3-dimethylbutanoyl)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide?
The canonical SMILES for 1-(2-amino-3,3-dimethylbutanoyl)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide is CC(C)NC(=O)N1CC(Cn2cc(-c3ccc(F)cc3)nn2)C2C1CCN2C(=O)C(N)C(C)(C)C.
What is the InChIKey of 1-(2-amino-3,3-dimethylbutanoyl)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide?
The InChIKey is SCNLQARIVIGUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN7O2/c1-15(2)28-24(35)33-13-17(12-31-14-19(29-30-31)16-6-8-18(26)9-7-16)21-20(33)10-11-32(21)23(34)22(27)25(3,4)5/h6-9,14-15,17,20-22H,10-13,27H2,1-5H3,(H,28,35).
What are the key properties of 1-(2-amino-3,3-dimethylbutanoyl)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide?
1-(2-amino-3,3-dimethylbutanoyl)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3,3-dimethylbutanoyl)-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide is sourced from PubChem (CID 77477165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).