[2-[1-[1-[(3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(dimethylamino)acetate

C₃₀H₃₄F₃N₈O₅+ — CID 156508457

About [2-[1-[1-[(3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(dimethylamino)acetate

[2-[1-[1-[(3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(dimethylamino)acetate (PubChem CID 156508457) has the molecular formula C₃₀H₃₄F₃N₈O₅+ and a molecular weight of 643.65 g/mol. Its IUPAC name is [2-[1-[1-[(3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(dimethylamino)acetate.

Molecular Properties

• Compound Name: [2-[1-[1-[(3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(dimethylamino)acetate
• PubChem CID: 156508457
• Molecular Formula: C₃₀H₃₄F₃N₈O₅+
• Molecular Weight: 643.65 g/mol
• Exact Mass: 643.26
• IUPAC Name: [2-[1-[1-[(3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(dimethylamino)acetate
• SMILES: CC(OC(=O)N(C)c1ncccc1COC(=O)CN(C)C)[n+]1cnn(CC(O)(c2ccc(F)cc2F)[C@@H](C)c2ncncc2F)c1
• InChI: InChI=1S/C30H34F3N8O5/c1-19(27-25(33)12-34-16-36-27)30(44,23-9-8-22(31)11-24(23)32)15-41-18-40(17-37-41)20(2)46-29(43)39(5)28-21(7-6-10-35-28)14-45-26(42)13-38(3)4/h6-12,16-20,44H,13-15H2,1-5H3/q+1/t19-,20?,30?/m0/s1
• InChIKey: GLOMKXHSCOPSGW-BVSSOPRRSA-N
• XLogP: 2.86
• TPSA: 139.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.65
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[1-[1-[(3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(dimethylamino)acetate?

The IUPAC name of [2-[1-[1-[(3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(dimethylamino)acetate (CID 156508457) is [2-[1-[1-[(3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(dimethylamino)acetate.

What is the SMILES notation for [2-[1-[1-[(3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(dimethylamino)acetate?

The canonical SMILES for [2-[1-[1-[(3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(dimethylamino)acetate is CC(OC(=O)N(C)c1ncccc1COC(=O)CN(C)C)[n+]1cnn(CC(O)(c2ccc(F)cc2F)[C@@H](C)c2ncncc2F)c1.

What is the InChIKey of [2-[1-[1-[(3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(dimethylamino)acetate?

The InChIKey is GLOMKXHSCOPSGW-BVSSOPRRSA-N. The full InChI is InChI=1S/C30H34F3N8O5/c1-19(27-25(33)12-34-16-36-27)30(44,23-9-8-22(31)11-24(23)32)15-41-18-40(17-37-41)20(2)46-29(43)39(5)28-21(7-6-10-35-28)14-45-26(42)13-38(3)4/h6-12,16-20,44H,13-15H2,1-5H3/q+1/t19-,20?,30?/m0/s1.

What are the key properties of [2-[1-[1-[(3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(dimethylamino)acetate?

[2-[1-[1-[(3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(dimethylamino)acetate has a molecular weight of 643.65 g/mol, XLogP of 2.86, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[1-[(3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(dimethylamino)acetate is sourced from PubChem (CID 156508457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156508457 — identifiers, structure, computed properties (public domain)

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