2-[1-[1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonylamino]acetic acid

C21H22F3N6O5+ — CID 153297626

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]ethoxycarbonylamino]acetic acid

2-[1-[1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonylamino]acetic acid (PubChem CID 153297626) has the molecular formula C21H22F3N6O5+ and a molecular weight of 495.44 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]ethoxycarbonylamino]acetic acid.

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]ethoxycarbonylamino]acetic acid
• PubChem CID: 153297626
• Molecular Formula: C21H22F3N6O5+
• Molecular Weight: 495.44 g/mol
• Exact Mass: 495.16
• 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]ethoxycarbonylamino]acetic acid
• SMILES: CC(OC(=O)NCC(=O)O)[n+]1cnn(C[C@](O)(c2ccc(F)cc2F)[C@@H](C)c2ncncc2F)c1
• InChI: InChI=1S/C21H21F3N6O5/c1-12(19-17(24)6-25-9-27-19)21(34,15-4-3-14(22)5-16(15)23)8-30-11-29(10-28-30)13(2)35-20(33)26-7-18(31)32/h3-6,9-13,34H,7-8H2,1-2H3,(H-,26,31,32,33)/p+1/t12-,13?,21+/m0/s1
• InChIKey: BLAYQUKUSHAAOJ-UFEOEHRKSA-O
• XLogP: 1.40
• TPSA: 143.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.44
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]ethoxycarbonylamino]acetic acid?

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]ethoxycarbonylamino]acetic acid (CID 153297626) 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]ethoxycarbonylamino]acetic acid.

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]ethoxycarbonylamino]acetic acid?

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]ethoxycarbonylamino]acetic acid is CC(OC(=O)NCC(=O)O)[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]ethoxycarbonylamino]acetic acid?

The InChIKey is BLAYQUKUSHAAOJ-UFEOEHRKSA-O. The full InChI is InChI=1S/C21H21F3N6O5/c1-12(19-17(24)6-25-9-27-19)21(34,15-4-3-14(22)5-16(15)23)8-30-11-29(10-28-30)13(2)35-20(33)26-7-18(31)32/h3-6,9-13,34H,7-8H2,1-2H3,(H-,26,31,32,33)/p+1/t12-,13?,21+/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]ethoxycarbonylamino]acetic acid?

2-[1-[1-[(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonylamino]acetic acid has a molecular weight of 495.44 g/mol, XLogP of 1.40, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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]ethoxycarbonylamino]acetic acid is sourced from PubChem (CID 153297626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).