(2S)-2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonic acid

C20H23F2IN4O4S — CID 71767174

IUPAC(2S)-2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonic acid
SMILESCN(Cc1ccc(I)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F.CS(=O)(=O)O
InChIInChI=1S/C19H19F2IN4O.CH4O3S/c1-25(9-14-2-5-16(22)6-3-14)10-19(27,11-26-13-23-12-24-26)17-7-4-15(20)8-18(17)21;1-5(2,3)4/h2-8,12-13,27H,9-11H2,1H3;1H3,(H,2,3,4)/t19-;/m0./s1
InChIKeyYNXKYUXLQOVQSR-FYZYNONXSA-N
MW580.40 g/mol
LogP2.68
Rot. Bonds7

About (2S)-2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonic acid

(2S)-2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonic acid (PubChem CID 71767174) has the molecular formula C20H23F2IN4O4S and a molecular weight of 580.40 g/mol. Its IUPAC name is (2S)-2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonic acid.

Molecular Properties

Compound Name(2S)-2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonic acid
PubChem CID71767174
Molecular FormulaC20H23F2IN4O4S
Molecular Weight580.40 g/mol
Exact Mass580.05
IUPAC Name(2S)-2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonic acid
SMILESCN(Cc1ccc(I)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F.CS(=O)(=O)O
InChIInChI=1S/C19H19F2IN4O.CH4O3S/c1-25(9-14-2-5-16(22)6-3-14)10-19(27,11-26-13-23-12-24-26)17-7-4-15(20)8-18(17)21;1-5(2,3)4/h2-8,12-13,27H,9-11H2,1H3;1H3,(H,2,3,4)/t19-;/m0./s1
InChIKeyYNXKYUXLQOVQSR-FYZYNONXSA-N
XLogP2.68
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonic acid?
The IUPAC name of (2S)-2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonic acid (CID 71767174) is (2S)-2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonic acid.
What is the SMILES notation for (2S)-2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonic acid?
The canonical SMILES for (2S)-2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonic acid is CN(Cc1ccc(I)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F.CS(=O)(=O)O.
What is the InChIKey of (2S)-2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonic acid?
The InChIKey is YNXKYUXLQOVQSR-FYZYNONXSA-N. The full InChI is InChI=1S/C19H19F2IN4O.CH4O3S/c1-25(9-14-2-5-16(22)6-3-14)10-19(27,11-26-13-23-12-24-26)17-7-4-15(20)8-18(17)21;1-5(2,3)4/h2-8,12-13,27H,9-11H2,1H3;1H3,(H,2,3,4)/t19-;/m0./s1.
What are the key properties of (2S)-2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonic acid?
(2S)-2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonic acid has a molecular weight of 580.40 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol;methanesulfonic acid is sourced from PubChem (CID 71767174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).