4-[2,4-difluoro-5-[(2R,3S)-3-(5-fluoropyrimidin-4-yl)-2-hydroxy-1-(1,2,4-triazol-1-yl)butan-2-yl]anilino]-4-oxobutanoic acid

C20H19F3N6O4 — CID 90296645

IUPAC4-[2,4-difluoro-5-[(2R,3S)-3-(5-fluoropyrimidin-4-yl)-2-hydroxy-1-(1,2,4-triazol-1-yl)butan-2-yl]anilino]-4-oxobutanoic acid
SMILESC[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1cc(NC(=O)CCC(=O)O)c(F)cc1F
InChIInChI=1S/C20H19F3N6O4/c1-11(19-15(23)6-24-8-26-19)20(33,7-29-10-25-9-27-29)12-4-16(14(22)5-13(12)21)28-17(30)2-3-18(31)32/h4-6,8-11,33H,2-3,7H2,1H3,(H,28,30)(H,31,32)/t11-,20+/m0/s1
InChIKeyYSZGNEDDPBMJPX-PRWKNARSSA-N
MW464.40 g/mol
LogP1.98
Rot. Bonds9

About 4-[2,4-difluoro-5-[(2R,3S)-3-(5-fluoropyrimidin-4-yl)-2-hydroxy-1-(1,2,4-triazol-1-yl)butan-2-yl]anilino]-4-oxobutanoic acid

4-[2,4-difluoro-5-[(2R,3S)-3-(5-fluoropyrimidin-4-yl)-2-hydroxy-1-(1,2,4-triazol-1-yl)butan-2-yl]anilino]-4-oxobutanoic acid (PubChem CID 90296645) has the molecular formula C20H19F3N6O4 and a molecular weight of 464.40 g/mol. Its IUPAC name is 4-[2,4-difluoro-5-[(2R,3S)-3-(5-fluoropyrimidin-4-yl)-2-hydroxy-1-(1,2,4-triazol-1-yl)butan-2-yl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2,4-difluoro-5-[(2R,3S)-3-(5-fluoropyrimidin-4-yl)-2-hydroxy-1-(1,2,4-triazol-1-yl)butan-2-yl]anilino]-4-oxobutanoic acid
PubChem CID90296645
Molecular FormulaC20H19F3N6O4
Molecular Weight464.40 g/mol
Exact Mass464.14
IUPAC Name4-[2,4-difluoro-5-[(2R,3S)-3-(5-fluoropyrimidin-4-yl)-2-hydroxy-1-(1,2,4-triazol-1-yl)butan-2-yl]anilino]-4-oxobutanoic acid
SMILESC[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1cc(NC(=O)CCC(=O)O)c(F)cc1F
InChIInChI=1S/C20H19F3N6O4/c1-11(19-15(23)6-24-8-26-19)20(33,7-29-10-25-9-27-29)12-4-16(14(22)5-13(12)21)28-17(30)2-3-18(31)32/h4-6,8-11,33H,2-3,7H2,1H3,(H,28,30)(H,31,32)/t11-,20+/m0/s1
InChIKeyYSZGNEDDPBMJPX-PRWKNARSSA-N
XLogP1.98
TPSA143.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[2,4-difluoro-5-[(2R,3S)-3-(5-fluoropyrimidin-4-yl)-2-hydroxy-1-(1,2,4-triazol-1-yl)butan-2-yl]anilino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 16760226
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;3-hydroxy-3-methylpentanedioic acid
CID 23653254
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;methane
CID 164966087
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
CID 66546618
2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;phosphoric acid
CID 75220054
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;sulfuric acid
CID 66546620
2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;phosphoric acid;trihydrate
CID 174692046
4-[(2S,3R)-3-(2,4-difluorophenyl)-3-fluoro-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-fluoropyrimidine
CID 124708887
[(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 2-chloroacetate
CID 89278450
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
(2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-6-methylpyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 102357495
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

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-difluoro-5-[(2R,3S)-3-(5-fluoropyrimidin-4-yl)-2-hydroxy-1-(1,2,4-triazol-1-yl)butan-2-yl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[2,4-difluoro-5-[(2R,3S)-3-(5-fluoropyrimidin-4-yl)-2-hydroxy-1-(1,2,4-triazol-1-yl)butan-2-yl]anilino]-4-oxobutanoic acid (CID 90296645) is 4-[2,4-difluoro-5-[(2R,3S)-3-(5-fluoropyrimidin-4-yl)-2-hydroxy-1-(1,2,4-triazol-1-yl)butan-2-yl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2,4-difluoro-5-[(2R,3S)-3-(5-fluoropyrimidin-4-yl)-2-hydroxy-1-(1,2,4-triazol-1-yl)butan-2-yl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2,4-difluoro-5-[(2R,3S)-3-(5-fluoropyrimidin-4-yl)-2-hydroxy-1-(1,2,4-triazol-1-yl)butan-2-yl]anilino]-4-oxobutanoic acid is C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1cc(NC(=O)CCC(=O)O)c(F)cc1F.
What is the InChIKey of 4-[2,4-difluoro-5-[(2R,3S)-3-(5-fluoropyrimidin-4-yl)-2-hydroxy-1-(1,2,4-triazol-1-yl)butan-2-yl]anilino]-4-oxobutanoic acid?
The InChIKey is YSZGNEDDPBMJPX-PRWKNARSSA-N. The full InChI is InChI=1S/C20H19F3N6O4/c1-11(19-15(23)6-24-8-26-19)20(33,7-29-10-25-9-27-29)12-4-16(14(22)5-13(12)21)28-17(30)2-3-18(31)32/h4-6,8-11,33H,2-3,7H2,1H3,(H,28,30)(H,31,32)/t11-,20+/m0/s1.
What are the key properties of 4-[2,4-difluoro-5-[(2R,3S)-3-(5-fluoropyrimidin-4-yl)-2-hydroxy-1-(1,2,4-triazol-1-yl)butan-2-yl]anilino]-4-oxobutanoic acid?
4-[2,4-difluoro-5-[(2R,3S)-3-(5-fluoropyrimidin-4-yl)-2-hydroxy-1-(1,2,4-triazol-1-yl)butan-2-yl]anilino]-4-oxobutanoic acid has a molecular weight of 464.40 g/mol, XLogP of 1.98, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-difluoro-5-[(2R,3S)-3-(5-fluoropyrimidin-4-yl)-2-hydroxy-1-(1,2,4-triazol-1-yl)butan-2-yl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 90296645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).