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

C28H33FN6O3 — CID 175466223

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

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(3-fluorophenyl)-pyridin-2-ylmethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 175466223) has the molecular formula C28H33FN6O3 and a molecular weight of 520.61 g/mol. Its IUPAC name is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(3-fluorophenyl)-pyridin-2-ylmethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(3-fluorophenyl)-pyridin-2-ylmethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 175466223
• Molecular Formula: C28H33FN6O3
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.26
• IUPAC Name: 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(3-fluorophenyl)-pyridin-2-ylmethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)NC(c1cccc(F)c1)c1ccccn1)n1cc(C2CC2)nn1
• InChI: InChI=1S/C28H33FN6O3/c1-28(2,3)25(35-16-22(32-33-35)17-10-11-17)27(38)34-15-20(36)14-23(34)26(37)31-24(21-9-4-5-12-30-21)18-7-6-8-19(29)13-18/h4-9,12-13,16-17,20,23-25,36H,10-11,14-15H2,1-3H3,(H,31,37)/t20?,23?,24?,25-/m1/s1
• InChIKey: RXESMVFKQMFLKU-GCYFSXCXSA-N
• XLogP: 3.14
• TPSA: 113.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(3-fluorophenyl)-pyridin-2-ylmethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 175466223) is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(3-fluorophenyl)-pyridin-2-ylmethyl]-4-hydroxypyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(3-fluorophenyl)-pyridin-2-ylmethyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)NC(c1cccc(F)c1)c1ccccn1)n1cc(C2CC2)nn1.

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

The InChIKey is RXESMVFKQMFLKU-GCYFSXCXSA-N. The full InChI is InChI=1S/C28H33FN6O3/c1-28(2,3)25(35-16-22(32-33-35)17-10-11-17)27(38)34-15-20(36)14-23(34)26(37)31-24(21-9-4-5-12-30-21)18-7-6-8-19(29)13-18/h4-9,12-13,16-17,20,23-25,36H,10-11,14-15H2,1-3H3,(H,31,37)/t20?,23?,24?,25-/m1/s1.

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

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(3-fluorophenyl)-pyridin-2-ylmethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 520.61 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(3-fluorophenyl)-pyridin-2-ylmethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 175466223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).