[2-[1-[1-[(2R,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 (2S)-2,5-diaminopentanoate

C31H37F3N9O5+ — CID 147623398

About [2-[1-[1-[(2R,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 (2S)-2,5-diaminopentanoate

[2-[1-[1-[(2R,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 (2S)-2,5-diaminopentanoate (PubChem CID 147623398) has the molecular formula C31H37F3N9O5+ and a molecular weight of 672.69 g/mol. Its IUPAC name is [2-[1-[1-[(2R,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 (2S)-2,5-diaminopentanoate.

Molecular Properties

• Compound Name: [2-[1-[1-[(2R,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 (2S)-2,5-diaminopentanoate
• PubChem CID: 147623398
• Molecular Formula: C31H37F3N9O5+
• Molecular Weight: 672.69 g/mol
• Exact Mass: 672.29
• IUPAC Name: [2-[1-[1-[(2R,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 (2S)-2,5-diaminopentanoate
• SMILES: CC(OC(=O)N(C)c1ncccc1COC(=O)[C@@H](N)CCCN)[n+]1cnn(C[C@](O)(c2ccc(F)cc2F)[C@@H](C)c2ncncc2F)c1
• InChI: InChI=1S/C31H37F3N9O5/c1-19(27-25(34)13-37-16-39-27)31(46,23-9-8-22(32)12-24(23)33)15-43-18-42(17-40-43)20(2)48-30(45)41(3)28-21(6-5-11-38-28)14-47-29(44)26(36)7-4-10-35/h5-6,8-9,11-13,16-20,26,46H,4,7,10,14-15,35-36H2,1-3H3/q+1/t19-,20?,26-,31+/m0/s1
• InChIKey: GEHRBKMGXIJMBH-XTBHLLARSA-N
• XLogP: 2.37
• TPSA: 188.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.69
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
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-[1-[1-[(2R,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 (2S)-2,5-diaminopentanoate?

The IUPAC name of [2-[1-[1-[(2R,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 (2S)-2,5-diaminopentanoate (CID 147623398) is [2-[1-[1-[(2R,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 (2S)-2,5-diaminopentanoate.

What is the SMILES notation for [2-[1-[1-[(2R,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 (2S)-2,5-diaminopentanoate?

The canonical SMILES for [2-[1-[1-[(2R,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 (2S)-2,5-diaminopentanoate is CC(OC(=O)N(C)c1ncccc1COC(=O)[C@@H](N)CCCN)[n+]1cnn(C[C@](O)(c2ccc(F)cc2F)[C@@H](C)c2ncncc2F)c1.

What is the InChIKey of [2-[1-[1-[(2R,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 (2S)-2,5-diaminopentanoate?

The InChIKey is GEHRBKMGXIJMBH-XTBHLLARSA-N. The full InChI is InChI=1S/C31H37F3N9O5/c1-19(27-25(34)13-37-16-39-27)31(46,23-9-8-22(32)12-24(23)33)15-43-18-42(17-40-43)20(2)48-30(45)41(3)28-21(6-5-11-38-28)14-47-29(44)26(36)7-4-10-35/h5-6,8-9,11-13,16-20,26,46H,4,7,10,14-15,35-36H2,1-3H3/q+1/t19-,20?,26-,31+/m0/s1.

What are the key properties of [2-[1-[1-[(2R,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 (2S)-2,5-diaminopentanoate?

[2-[1-[1-[(2R,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 (2S)-2,5-diaminopentanoate has a molecular weight of 672.69 g/mol, XLogP of 2.37, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[1-[(2R,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 (2S)-2,5-diaminopentanoate is sourced from PubChem (CID 147623398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).