(2S,4R)-1-[(2S)-2-[4-(5-fluoro-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

C19H25FN6O3 — CID 146151599

About (2S,4R)-1-[(2S)-2-[4-(5-fluoro-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-(5-fluoro-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (PubChem CID 146151599) has the molecular formula C19H25FN6O3 and a molecular weight of 404.45 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-(5-fluoro-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[4-(5-fluoro-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• PubChem CID: 146151599
• Molecular Formula: C19H25FN6O3
• Molecular Weight: 404.45 g/mol
• Exact Mass: 404.20
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-(5-fluoro-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• SMILES: CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(-c2cncc(F)c2)nn1)C(C)(C)C
• InChI: InChI=1S/C19H25FN6O3/c1-19(2,3)16(18(29)25-9-13(27)6-15(25)17(28)21-4)26-10-14(23-24-26)11-5-12(20)8-22-7-11/h5,7-8,10,13,15-16,27H,6,9H2,1-4H3,(H,21,28)/t13-,15+,16-/m1/s1
• InChIKey: DLDWDGRAQDTAIJ-VNQPRFMTSA-N
• XLogP: 0.77
• TPSA: 113.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.45
LogP ≤ 5	0.77
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-(5-fluoro-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[4-(5-fluoro-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (CID 146151599) is (2S,4R)-1-[(2S)-2-[4-(5-fluoro-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-(5-fluoro-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-(5-fluoro-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(-c2cncc(F)c2)nn1)C(C)(C)C.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-(5-fluoro-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?

The InChIKey is DLDWDGRAQDTAIJ-VNQPRFMTSA-N. The full InChI is InChI=1S/C19H25FN6O3/c1-19(2,3)16(18(29)25-9-13(27)6-15(25)17(28)21-4)26-10-14(23-24-26)11-5-12(20)8-22-7-11/h5,7-8,10,13,15-16,27H,6,9H2,1-4H3,(H,21,28)/t13-,15+,16-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-(5-fluoro-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-(5-fluoro-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 0.77, 4 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-(5-fluoro-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 146151599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).