N-[(3S,4S)-4-hydroxyoxan-3-yl]-5,6-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide

C23H26N4O3 — CID 129017457

About N-[(3S,4S)-4-hydroxyoxan-3-yl]-5,6-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide

N-[(3S,4S)-4-hydroxyoxan-3-yl]-5,6-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide (PubChem CID 129017457) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[(3S,4S)-4-hydroxyoxan-3-yl]-5,6-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,4S)-4-hydroxyoxan-3-yl]-5,6-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
• PubChem CID: 129017457
• Molecular Formula: C23H26N4O3
• Molecular Weight: 406.49 g/mol
• Exact Mass: 406.20
• IUPAC Name: N-[(3S,4S)-4-hydroxyoxan-3-yl]-5,6-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
• SMILES: Cc1nc(C(=O)N[C@H]2COCC[C@@H]2O)cc(Cc2ccc(-n3cccn3)cc2)c1C
• InChI: InChI=1S/C23H26N4O3/c1-15-16(2)25-20(23(29)26-21-14-30-11-8-22(21)28)13-18(15)12-17-4-6-19(7-5-17)27-10-3-9-24-27/h3-7,9-10,13,21-22,28H,8,11-12,14H2,1-2H3,(H,26,29)/t21-,22-/m0/s1
• InChIKey: FKRNFGBNLKXDMA-VXKWHMMOSA-N
• XLogP: 2.35
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.49
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-hydroxyoxan-3-yl]-5,6-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide?

The IUPAC name of N-[(3S,4S)-4-hydroxyoxan-3-yl]-5,6-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide (CID 129017457) is N-[(3S,4S)-4-hydroxyoxan-3-yl]-5,6-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[(3S,4S)-4-hydroxyoxan-3-yl]-5,6-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide?

The canonical SMILES for N-[(3S,4S)-4-hydroxyoxan-3-yl]-5,6-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide is Cc1nc(C(=O)N[C@H]2COCC[C@@H]2O)cc(Cc2ccc(-n3cccn3)cc2)c1C.

What is the InChIKey of N-[(3S,4S)-4-hydroxyoxan-3-yl]-5,6-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide?

The InChIKey is FKRNFGBNLKXDMA-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-15-16(2)25-20(23(29)26-21-14-30-11-8-22(21)28)13-18(15)12-17-4-6-19(7-5-17)27-10-3-9-24-27/h3-7,9-10,13,21-22,28H,8,11-12,14H2,1-2H3,(H,26,29)/t21-,22-/m0/s1.

What are the key properties of N-[(3S,4S)-4-hydroxyoxan-3-yl]-5,6-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide?

N-[(3S,4S)-4-hydroxyoxan-3-yl]-5,6-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-4-hydroxyoxan-3-yl]-5,6-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 129017457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).