(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-4-hydroxypyrrolidine-2-carboxamide

C26H33FN6O4 — CID 146151201

About (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 146151201) has the molecular formula C26H33FN6O4 and a molecular weight of 512.59 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 146151201
• Molecular Formula: C26H33FN6O4
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.25
• IUPAC Name: (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NC1(C(=O)Nc2ccc(F)cc2)CC1)n1cc(C2CC2)nn1
• InChI: InChI=1S/C26H33FN6O4/c1-25(2,3)21(33-14-19(30-31-33)15-4-5-15)23(36)32-13-18(34)12-20(32)22(35)29-26(10-11-26)24(37)28-17-8-6-16(27)7-9-17/h6-9,14-15,18,20-21,34H,4-5,10-13H2,1-3H3,(H,28,37)(H,29,35)/t18-,20+,21-/m1/s1
• InChIKey: UXXOJENLCQNUHP-HLAWJBBLSA-N
• XLogP: 2.13
• TPSA: 129.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-4-hydroxypyrrolidine-2-carboxamide (CID 146151201) is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-4-hydroxypyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NC1(C(=O)Nc2ccc(F)cc2)CC1)n1cc(C2CC2)nn1.

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

The InChIKey is UXXOJENLCQNUHP-HLAWJBBLSA-N. The full InChI is InChI=1S/C26H33FN6O4/c1-25(2,3)21(33-14-19(30-31-33)15-4-5-15)23(36)32-13-18(34)12-20(32)22(35)29-26(10-11-26)24(37)28-17-8-6-16(27)7-9-17/h6-9,14-15,18,20-21,34H,4-5,10-13H2,1-3H3,(H,28,37)(H,29,35)/t18-,20+,21-/m1/s1.

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

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 512.59 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 146151201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).