4-[(3R)-3-methoxypyrrolidine-1-carbonyl]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide

C23H26N6O3S — CID 139360531

About 4-[(3R)-3-methoxypyrrolidine-1-carbonyl]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide

4-[(3R)-3-methoxypyrrolidine-1-carbonyl]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide (PubChem CID 139360531) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is 4-[(3R)-3-methoxypyrrolidine-1-carbonyl]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(3R)-3-methoxypyrrolidine-1-carbonyl]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
• PubChem CID: 139360531
• Molecular Formula: C23H26N6O3S
• Molecular Weight: 466.57 g/mol
• Exact Mass: 466.18
• IUPAC Name: 4-[(3R)-3-methoxypyrrolidine-1-carbonyl]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
• SMILES: CO[C@@H]1CCN(C(=O)c2ccnc(C(=O)Nc3cccc([C@H](C)Sc4nncn4C)c3)c2)C1
• InChI: InChI=1S/C23H26N6O3S/c1-15(33-23-27-25-14-28(23)2)16-5-4-6-18(11-16)26-21(30)20-12-17(7-9-24-20)22(31)29-10-8-19(13-29)32-3/h4-7,9,11-12,14-15,19H,8,10,13H2,1-3H3,(H,26,30)/t15-,19+/m0/s1
• InChIKey: DXCLGIOUFQASCW-HNAYVOBHSA-N
• XLogP: 3.18
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.57
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-methoxypyrrolidine-1-carbonyl]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide?

The IUPAC name of 4-[(3R)-3-methoxypyrrolidine-1-carbonyl]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide (CID 139360531) is 4-[(3R)-3-methoxypyrrolidine-1-carbonyl]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide.

What is the SMILES notation for 4-[(3R)-3-methoxypyrrolidine-1-carbonyl]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide?

The canonical SMILES for 4-[(3R)-3-methoxypyrrolidine-1-carbonyl]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide is CO[C@@H]1CCN(C(=O)c2ccnc(C(=O)Nc3cccc([C@H](C)Sc4nncn4C)c3)c2)C1.

What is the InChIKey of 4-[(3R)-3-methoxypyrrolidine-1-carbonyl]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide?

The InChIKey is DXCLGIOUFQASCW-HNAYVOBHSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-15(33-23-27-25-14-28(23)2)16-5-4-6-18(11-16)26-21(30)20-12-17(7-9-24-20)22(31)29-10-8-19(13-29)32-3/h4-7,9,11-12,14-15,19H,8,10,13H2,1-3H3,(H,26,30)/t15-,19+/m0/s1.

What are the key properties of 4-[(3R)-3-methoxypyrrolidine-1-carbonyl]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide?

4-[(3R)-3-methoxypyrrolidine-1-carbonyl]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide has a molecular weight of 466.57 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-methoxypyrrolidine-1-carbonyl]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 139360531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).