(2S,3R,4S,5S,6R)-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate;hydroiodide

C50H67F2IN4O18 — CID 167712761

IUPAC(2S,3R,4S,5S,6R)-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate;hydroiodide
SMILESCOc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn(C(C)C)c2C)c(F)c1.COc1ccc(Cc2c(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)nn(C(C)C)c2C)c(F)c1.I
InChIInChI=1S/C29H37FN2O11.C21H29FN2O7.HI/c1-14(2)32-15(3)22(11-20-9-10-21(37-8)12-23(20)30)28(31-32)43-29-27(41-19(7)36)26(40-18(6)35)25(39-17(5)34)24(42-29)13-38-16(4)33;1-10(2)24-11(3)14(7-12-5-6-13(29-4)8-15(12)22)20(23-24)31-21-19(28)18(27)17(26)16(9-25)30-21;/h9-10,12,14,24-27,29H,11,13H2,1-8H3;5-6,8,10,16-19,21,25-28H,7,9H2,1-4H3;1H/t24-,25-,26+,27-,29+;16-,17-,18+,19-,21+;/m11./s1
InChIKeyKSKCBFXNDAGRFD-RDSKQGHPSA-N
MW1177.00 g/mol
LogP4.28
Rot. Bonds18

About (2S,3R,4S,5S,6R)-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate;hydroiodide

(2S,3R,4S,5S,6R)-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate;hydroiodide (PubChem CID 167712761) has the molecular formula C50H67F2IN4O18 and a molecular weight of 1177.00 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate;hydroiodide.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate;hydroiodide
PubChem CID167712761
Molecular FormulaC50H67F2IN4O18
Molecular Weight1177.00 g/mol
Exact Mass1176.35
IUPAC Name(2S,3R,4S,5S,6R)-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate;hydroiodide
SMILESCOc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn(C(C)C)c2C)c(F)c1.COc1ccc(Cc2c(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)nn(C(C)C)c2C)c(F)c1.I
InChIInChI=1S/C29H37FN2O11.C21H29FN2O7.HI/c1-14(2)32-15(3)22(11-20-9-10-21(37-8)12-23(20)30)28(31-32)43-29-27(41-19(7)36)26(40-18(6)35)25(39-17(5)34)24(42-29)13-38-16(4)33;1-10(2)24-11(3)14(7-12-5-6-13(29-4)8-15(12)22)20(23-24)31-21-19(28)18(27)17(26)16(9-25)30-21;/h9-10,12,14,24-27,29H,11,13H2,1-8H3;5-6,8,10,16-19,21,25-28H,7,9H2,1-4H3;1H/t24-,25-,26+,27-,29+;16-,17-,18+,19-,21+;/m11./s1
InChIKeyKSKCBFXNDAGRFD-RDSKQGHPSA-N
XLogP4.28
TPSA277.14 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001177.00
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (2S,3R,4S,5S,6R)-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate
CID 15981306
(2S,3R,4S,5S,6R)-2-[4-[(2-fluoro-4-methylphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methylphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate
CID 159964294
(2R,3R,4S,5S,6R)-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67259312
(2S,3R,4S,5S,6R)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10297005
methyl [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl carbonate
CID 91542285
(2S,3R,4S,5S,6R)-2-[4-[(3-fluoro-4-methylphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3S,4S,5R,6S)-6-[4-[(3-fluoro-4-methylphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate;methyl carbonochloridate
CID 159348821
acetyl acetate;ethanol;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxane-3,4,5-triol;scandium;tris(trifluoromethanesulfonic acid);[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl acetate
CID 161007443
[(2R,3S,4S,5R,6S)-6-[4-[(4-ethoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
CID 23543162
[(3S,4S,5R,6S)-6-[4-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
CID 143401149
[(2R,3S,4S,5R,6S)-6-[4-[(4-cyclohexyloxy-2-fluorophenyl)methyl]-5-methyl-1-prop-2-ynylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 24999576
[(2R,3S,4S,5R,6R)-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexyl carbonate
CID 87571930
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxane-3,4,5-triol
CID 67386182

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate;hydroiodide?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate;hydroiodide (CID 167712761) is (2S,3R,4S,5S,6R)-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate;hydroiodide.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate;hydroiodide?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate;hydroiodide is COc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn(C(C)C)c2C)c(F)c1.COc1ccc(Cc2c(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)nn(C(C)C)c2C)c(F)c1.I.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate;hydroiodide?
The InChIKey is KSKCBFXNDAGRFD-RDSKQGHPSA-N. The full InChI is InChI=1S/C29H37FN2O11.C21H29FN2O7.HI/c1-14(2)32-15(3)22(11-20-9-10-21(37-8)12-23(20)30)28(31-32)43-29-27(41-19(7)36)26(40-18(6)35)25(39-17(5)34)24(42-29)13-38-16(4)33;1-10(2)24-11(3)14(7-12-5-6-13(29-4)8-15(12)22)20(23-24)31-21-19(28)18(27)17(26)16(9-25)30-21;/h9-10,12,14,24-27,29H,11,13H2,1-8H3;5-6,8,10,16-19,21,25-28H,7,9H2,1-4H3;1H/t24-,25-,26+,27-,29+;16-,17-,18+,19-,21+;/m11./s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate;hydroiodide?
(2S,3R,4S,5S,6R)-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate;hydroiodide has a molecular weight of 1177.00 g/mol, XLogP of 4.28, 18 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate;hydroiodide is sourced from PubChem (CID 167712761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).