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

C22H25N7O3S — CID 139360944

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

N-[3-[(R)-amino-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl]phenyl]-4-[(2R,4S)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 139360944) has the molecular formula C22H25N7O3S and a molecular weight of 467.56 g/mol. Its IUPAC name is N-[3-[(R)-amino-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl]phenyl]-4-[(2R,4S)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(R)-amino-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl]phenyl]-4-[(2R,4S)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]pyridine-2-carboxamide
• PubChem CID: 139360944
• Molecular Formula: C22H25N7O3S
• Molecular Weight: 467.56 g/mol
• Exact Mass: 467.17
• IUPAC Name: N-[3-[(R)-amino-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl]phenyl]-4-[(2R,4S)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]pyridine-2-carboxamide
• SMILES: C[C@@H]1C[C@H](O)CN1C(=O)c1ccnc(C(=O)Nc2cccc([C@H](N)Sc3nncn3C)c2)c1
• InChI: InChI=1S/C22H25N7O3S/c1-13-8-17(30)11-29(13)21(32)15-6-7-24-18(10-15)20(31)26-16-5-3-4-14(9-16)19(23)33-22-27-25-12-28(22)2/h3-7,9-10,12-13,17,19,30H,8,11,23H2,1-2H3,(H,26,31)/t13-,17+,19-/m1/s1
• InChIKey: RAHICIFKYDWPPG-XVGQJIODSA-N
• XLogP: 1.81
• TPSA: 139.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.56
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-[(R)-amino-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl]phenyl]-4-[(2R,4S)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]pyridine-2-carboxamide (CID 139360944) is N-[3-[(R)-amino-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl]phenyl]-4-[(2R,4S)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]pyridine-2-carboxamide.

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

The canonical SMILES for N-[3-[(R)-amino-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl]phenyl]-4-[(2R,4S)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]pyridine-2-carboxamide is C[C@@H]1C[C@H](O)CN1C(=O)c1ccnc(C(=O)Nc2cccc([C@H](N)Sc3nncn3C)c2)c1.

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

The InChIKey is RAHICIFKYDWPPG-XVGQJIODSA-N. The full InChI is InChI=1S/C22H25N7O3S/c1-13-8-17(30)11-29(13)21(32)15-6-7-24-18(10-15)20(31)26-16-5-3-4-14(9-16)19(23)33-22-27-25-12-28(22)2/h3-7,9-10,12-13,17,19,30H,8,11,23H2,1-2H3,(H,26,31)/t13-,17+,19-/m1/s1.

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

N-[3-[(R)-amino-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl]phenyl]-4-[(2R,4S)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 467.56 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(R)-amino-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl]phenyl]-4-[(2R,4S)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 139360944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).