4-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide

C23H25FN6O3 — CID 139350561

About 4-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide

4-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide (PubChem CID 139350561) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is 4-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide
• PubChem CID: 139350561
• Molecular Formula: C23H25FN6O3
• Molecular Weight: 452.49 g/mol
• Exact Mass: 452.20
• IUPAC Name: 4-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide
• SMILES: C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CC(O)C(F)C3)ccn2)c1
• InChI: InChI=1S/C23H25FN6O3/c1-14(8-21-28-26-13-29(21)2)15-4-3-5-17(9-15)27-22(32)19-10-16(6-7-25-19)23(33)30-11-18(24)20(31)12-30/h3-7,9-10,13-14,18,20,31H,8,11-12H2,1-2H3,(H,27,32)/t14-,18?,20?/m1/s1
• InChIKey: AXCWRXOITSPLLM-FHTBDLFWSA-N
• XLogP: 1.96
• TPSA: 113.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.49
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide?

The IUPAC name of 4-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide (CID 139350561) is 4-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide.

What is the SMILES notation for 4-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide?

The canonical SMILES for 4-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide is C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CC(O)C(F)C3)ccn2)c1.

What is the InChIKey of 4-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide?

The InChIKey is AXCWRXOITSPLLM-FHTBDLFWSA-N. The full InChI is InChI=1S/C23H25FN6O3/c1-14(8-21-28-26-13-29(21)2)15-4-3-5-17(9-15)27-22(32)19-10-16(6-7-25-19)23(33)30-11-18(24)20(31)12-30/h3-7,9-10,13-14,18,20,31H,8,11-12H2,1-2H3,(H,27,32)/t14-,18?,20?/m1/s1.

What are the key properties of 4-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide?

4-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide has a molecular weight of 452.49 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-fluoro-4-hydroxypyrrolidine-1-carbonyl)-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 139350561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).