2-[[5-(5-fluoro-6-methoxy-3-pyridinyl)-4-[3-[5-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanyl-4-(1-phenylethyl)-3-pyridin-3-yl-1,2,4-triazol-4-ium-1-yl]prop-2-enyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide

C50H54FN10O3S2+ — CID 123889447

About 2-[[5-(5-fluoro-6-methoxy-3-pyridinyl)-4-[3-[5-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanyl-4-(1-phenylethyl)-3-pyridin-3-yl-1,2,4-triazol-4-ium-1-yl]prop-2-enyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide

2-[[5-(5-fluoro-6-methoxy-3-pyridinyl)-4-[3-[5-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanyl-4-(1-phenylethyl)-3-pyridin-3-yl-1,2,4-triazol-4-ium-1-yl]prop-2-enyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide (PubChem CID 123889447) has the molecular formula C50H54FN10O3S2+ and a molecular weight of 926.18 g/mol. Its IUPAC name is 2-[[5-(5-fluoro-6-methoxy-3-pyridinyl)-4-[3-[5-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanyl-4-(1-phenylethyl)-3-pyridin-3-yl-1,2,4-triazol-4-ium-1-yl]prop-2-enyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide.

Molecular Properties

• Compound Name: 2-[[5-(5-fluoro-6-methoxy-3-pyridinyl)-4-[3-[5-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanyl-4-(1-phenylethyl)-3-pyridin-3-yl-1,2,4-triazol-4-ium-1-yl]prop-2-enyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
• PubChem CID: 123889447
• Molecular Formula: C50H54FN10O3S2+
• Molecular Weight: 926.18 g/mol
• Exact Mass: 925.38
• IUPAC Name: 2-[[5-(5-fluoro-6-methoxy-3-pyridinyl)-4-[3-[5-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanyl-4-(1-phenylethyl)-3-pyridin-3-yl-1,2,4-triazol-4-ium-1-yl]prop-2-enyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
• SMILES: COc1ncc(-c2nnc(SC(C)C(=O)Nc3ccc(C(C)C)cc3)n2CC=Cn2nc(-c3cccnc3)[n+](C(C)c3ccccc3)c2SC(C)C(=O)Nc2ccc(C(C)C)cc2)cc1F
• InChI: InChI=1S/C50H53FN10O3S2/c1-31(2)36-17-21-41(22-18-36)54-46(62)34(6)65-49-57-56-44(40-28-43(51)48(64-8)53-30-40)59(49)26-13-27-60-50(66-35(7)47(63)55-42-23-19-37(20-24-42)32(3)4)61(33(5)38-14-10-9-11-15-38)45(58-60)39-16-12-25-52-29-39/h9-25,27-35H,26H2,1-8H3,(H-,54,55,62,63)/p+1
• InChIKey: ZTKPDTMAGOCSNZ-UHFFFAOYSA-O
• XLogP: 10.30
• TPSA: 145.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.18
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-fluoro-6-methoxy-3-pyridinyl)-4-[3-[5-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanyl-4-(1-phenylethyl)-3-pyridin-3-yl-1,2,4-triazol-4-ium-1-yl]prop-2-enyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide?

The IUPAC name of 2-[[5-(5-fluoro-6-methoxy-3-pyridinyl)-4-[3-[5-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanyl-4-(1-phenylethyl)-3-pyridin-3-yl-1,2,4-triazol-4-ium-1-yl]prop-2-enyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide (CID 123889447) is 2-[[5-(5-fluoro-6-methoxy-3-pyridinyl)-4-[3-[5-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanyl-4-(1-phenylethyl)-3-pyridin-3-yl-1,2,4-triazol-4-ium-1-yl]prop-2-enyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide.

What is the SMILES notation for 2-[[5-(5-fluoro-6-methoxy-3-pyridinyl)-4-[3-[5-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanyl-4-(1-phenylethyl)-3-pyridin-3-yl-1,2,4-triazol-4-ium-1-yl]prop-2-enyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide?

The canonical SMILES for 2-[[5-(5-fluoro-6-methoxy-3-pyridinyl)-4-[3-[5-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanyl-4-(1-phenylethyl)-3-pyridin-3-yl-1,2,4-triazol-4-ium-1-yl]prop-2-enyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide is COc1ncc(-c2nnc(SC(C)C(=O)Nc3ccc(C(C)C)cc3)n2CC=Cn2nc(-c3cccnc3)[n+](C(C)c3ccccc3)c2SC(C)C(=O)Nc2ccc(C(C)C)cc2)cc1F.

What is the InChIKey of 2-[[5-(5-fluoro-6-methoxy-3-pyridinyl)-4-[3-[5-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanyl-4-(1-phenylethyl)-3-pyridin-3-yl-1,2,4-triazol-4-ium-1-yl]prop-2-enyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide?

The InChIKey is ZTKPDTMAGOCSNZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H53FN10O3S2/c1-31(2)36-17-21-41(22-18-36)54-46(62)34(6)65-49-57-56-44(40-28-43(51)48(64-8)53-30-40)59(49)26-13-27-60-50(66-35(7)47(63)55-42-23-19-37(20-24-42)32(3)4)61(33(5)38-14-10-9-11-15-38)45(58-60)39-16-12-25-52-29-39/h9-25,27-35H,26H2,1-8H3,(H-,54,55,62,63)/p+1.

What are the key properties of 2-[[5-(5-fluoro-6-methoxy-3-pyridinyl)-4-[3-[5-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanyl-4-(1-phenylethyl)-3-pyridin-3-yl-1,2,4-triazol-4-ium-1-yl]prop-2-enyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide?

2-[[5-(5-fluoro-6-methoxy-3-pyridinyl)-4-[3-[5-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanyl-4-(1-phenylethyl)-3-pyridin-3-yl-1,2,4-triazol-4-ium-1-yl]prop-2-enyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide has a molecular weight of 926.18 g/mol, XLogP of 10.30, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(5-fluoro-6-methoxy-3-pyridinyl)-4-[3-[5-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanyl-4-(1-phenylethyl)-3-pyridin-3-yl-1,2,4-triazol-4-ium-1-yl]prop-2-enyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 123889447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).