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

C23H26N6O4S2 — CID 139350749

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

4-[(3S)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide (PubChem CID 139350749) has the molecular formula C23H26N6O4S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 4-[(3S)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(3S)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
• PubChem CID: 139350749
• Molecular Formula: C23H26N6O4S2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.15
• IUPAC Name: 4-[(3S)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
• SMILES: Cn1cnnc1SCCc1cccc(NC(=O)c2cc(C(=O)N3CC[C@H](S(C)(=O)=O)C3)ccn2)c1
• InChI: InChI=1S/C23H26N6O4S2/c1-28-15-25-27-23(28)34-11-8-16-4-3-5-18(12-16)26-21(30)20-13-17(6-9-24-20)22(31)29-10-7-19(14-29)35(2,32)33/h3-6,9,12-13,15,19H,7-8,10-11,14H2,1-2H3,(H,26,30)/t19-/m0/s1
• InChIKey: WHORTUUBUGBLQL-IBGZPJMESA-N
• XLogP: 2.06
• TPSA: 127.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[(3S)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide (CID 139350749) is 4-[(3S)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide.

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

The canonical SMILES for 4-[(3S)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide is Cn1cnnc1SCCc1cccc(NC(=O)c2cc(C(=O)N3CC[C@H](S(C)(=O)=O)C3)ccn2)c1.

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

The InChIKey is WHORTUUBUGBLQL-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26N6O4S2/c1-28-15-25-27-23(28)34-11-8-16-4-3-5-18(12-16)26-21(30)20-13-17(6-9-24-20)22(31)29-10-7-19(14-29)35(2,32)33/h3-6,9,12-13,15,19H,7-8,10-11,14H2,1-2H3,(H,26,30)/t19-/m0/s1.

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

4-[(3S)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide has a molecular weight of 514.63 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 139350749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).