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

C27H37FN6O3 — CID 146151549

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

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(2S,3R)-2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 146151549) has the molecular formula C27H37FN6O3 and a molecular weight of 512.63 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(2S,3R)-2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(2S,3R)-2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 146151549
• Molecular Formula: C27H37FN6O3
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.29
• IUPAC Name: (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(2S,3R)-2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CN1CC[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C27H37FN6O3/c1-27(2,3)24(34-15-21(30-31-34)16-5-6-16)26(37)33-14-19(35)13-22(33)25(36)29-20-11-12-32(4)23(20)17-7-9-18(28)10-8-17/h7-10,15-16,19-20,22-24,35H,5-6,11-14H2,1-4H3,(H,29,36)/t19-,20-,22+,23+,24-/m1/s1
• InChIKey: JFNGDJWIOTWNLO-IKXOWWDSSA-N
• XLogP: 2.41
• TPSA: 103.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
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-[(2S,3R)-2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(2S,3R)-2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 146151549) is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(2S,3R)-2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-4-hydroxypyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(2S,3R)-2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-4-hydroxypyrrolidine-2-carboxamide is CN1CC[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)[C@@H]1c1ccc(F)cc1.

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

The InChIKey is JFNGDJWIOTWNLO-IKXOWWDSSA-N. The full InChI is InChI=1S/C27H37FN6O3/c1-27(2,3)24(34-15-21(30-31-34)16-5-6-16)26(37)33-14-19(35)13-22(33)25(36)29-20-11-12-32(4)23(20)17-7-9-18(28)10-8-17/h7-10,15-16,19-20,22-24,35H,5-6,11-14H2,1-4H3,(H,29,36)/t19-,20-,22+,23+,24-/m1/s1.

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

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(2S,3R)-2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 512.63 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 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-[(2S,3R)-2-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 146151549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).