(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide

C27H33F2N7O3 — CID 146151311

About (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 146151311) has the molecular formula C27H33F2N7O3 and a molecular weight of 541.60 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 146151311
• Molecular Formula: C27H33F2N7O3
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.26
• IUPAC Name: (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cn1ccnc1C(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C(C)(C)C)c1ccc(F)c(F)c1
• InChI: InChI=1S/C27H33F2N7O3/c1-27(2,3)23(36-14-20(32-33-36)15-5-6-15)26(39)35-13-17(37)12-21(35)25(38)31-22(24-30-9-10-34(24)4)16-7-8-18(28)19(29)11-16/h7-11,14-15,17,21-23,37H,5-6,12-13H2,1-4H3,(H,31,38)/t17-,21+,22?,23-/m1/s1
• InChIKey: JTAXBSNOZGJSIK-QAWYEMFVSA-N
• XLogP: 2.62
• TPSA: 118.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide (CID 146151311) is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide is Cn1ccnc1C(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C(C)(C)C)c1ccc(F)c(F)c1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is JTAXBSNOZGJSIK-QAWYEMFVSA-N. The full InChI is InChI=1S/C27H33F2N7O3/c1-27(2,3)23(36-14-20(32-33-36)15-5-6-15)26(39)35-13-17(37)12-21(35)25(38)31-22(24-30-9-10-34(24)4)16-7-8-18(28)19(29)11-16/h7-11,14-15,17,21-23,37H,5-6,12-13H2,1-4H3,(H,31,38)/t17-,21+,22?,23-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 541.60 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 146151311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).