[(2S,3R,4R,5S,6R)-2-[[4-[[4-(4-ethoxy-4-oxobutyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-ethyl-5-fluoro-4-methyloxan-3-yl] benzoate;iodomethane;methane;methyl 4-[4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoate

C60H83F2IN4O13 — CID 158872005

IUPAC[(2S,3R,4R,5S,6R)-2-[[4-[[4-(4-ethoxy-4-oxobutyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-ethyl-5-fluoro-4-methyloxan-3-yl] benzoate;iodomethane;methane;methyl 4-[4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoate
SMILESC.CCOC(=O)CCCc1ccc(Cc2c(O[C@@H]3O[C@H](CC)[C@@H](F)[C@H](C)[C@H]3OC(=O)c3ccccc3)n[nH]c2C(C)C)cc1.CI.COC(=O)CCCc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](F)[C@H](O)[C@H]3O)n[nH]c2C(C)C)cc1
InChIInChI=1S/C34H43FN2O6.C24H33FN2O7.CH3I.CH4/c1-6-27-29(35)22(5)31(42-33(39)25-13-9-8-10-14-25)34(41-27)43-32-26(30(21(3)4)36-37-32)20-24-18-16-23(17-19-24)12-11-15-28(38)40-7-2;1-13(2)20-16(11-15-9-7-14(8-10-15)5-4-6-18(29)32-3)23(27-26-20)34-24-22(31)21(30)19(25)17(12-28)33-24;1-2;/h8-10,13-14,16-19,21-22,27,29,31,34H,6-7,11-12,15,20H2,1-5H3,(H,36,37);7-10,13,17,19,21-22,24,28,30-31H,4-6,11-12H2,1-3H3,(H,26,27);1H3;1H4/t22-,27+,29-,31+,34-;17-,19-,21+,22-,24+;;/m01../s1
InChIKeyJBYQBYVMNIOAJZ-DLUDMEASSA-N
MW1233.24 g/mol
LogP10.19
Rot. Bonds23

About [(2S,3R,4R,5S,6R)-2-[[4-[[4-(4-ethoxy-4-oxobutyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-ethyl-5-fluoro-4-methyloxan-3-yl] benzoate;iodomethane;methane;methyl 4-[4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoate

[(2S,3R,4R,5S,6R)-2-[[4-[[4-(4-ethoxy-4-oxobutyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-ethyl-5-fluoro-4-methyloxan-3-yl] benzoate;iodomethane;methane;methyl 4-[4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoate (PubChem CID 158872005) has the molecular formula C60H83F2IN4O13 and a molecular weight of 1233.24 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-2-[[4-[[4-(4-ethoxy-4-oxobutyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-ethyl-5-fluoro-4-methyloxan-3-yl] benzoate;iodomethane;methane;methyl 4-[4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-2-[[4-[[4-(4-ethoxy-4-oxobutyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-ethyl-5-fluoro-4-methyloxan-3-yl] benzoate;iodomethane;methane;methyl 4-[4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoate
PubChem CID158872005
Molecular FormulaC60H83F2IN4O13
Molecular Weight1233.24 g/mol
Exact Mass1232.50
IUPAC Name[(2S,3R,4R,5S,6R)-2-[[4-[[4-(4-ethoxy-4-oxobutyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-ethyl-5-fluoro-4-methyloxan-3-yl] benzoate;iodomethane;methane;methyl 4-[4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoate
SMILESC.CCOC(=O)CCCc1ccc(Cc2c(O[C@@H]3O[C@H](CC)[C@@H](F)[C@H](C)[C@H]3OC(=O)c3ccccc3)n[nH]c2C(C)C)cc1.CI.COC(=O)CCCc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](F)[C@H](O)[C@H]3O)n[nH]c2C(C)C)cc1
InChIInChI=1S/C34H43FN2O6.C24H33FN2O7.CH3I.CH4/c1-6-27-29(35)22(5)31(42-33(39)25-13-9-8-10-14-25)34(41-27)43-32-26(30(21(3)4)36-37-32)20-24-18-16-23(17-19-24)12-11-15-28(38)40-7-2;1-13(2)20-16(11-15-9-7-14(8-10-15)5-4-6-18(29)32-3)23(27-26-20)34-24-22(31)21(30)19(25)17(12-28)33-24;1-2;/h8-10,13-14,16-19,21-22,27,29,31,34H,6-7,11-12,15,20H2,1-5H3,(H,36,37);7-10,13,17,19,21-22,24,28,30-31H,4-6,11-12H2,1-3H3,(H,26,27);1H3;1H4/t22-,27+,29-,31+,34-;17-,19-,21+,22-,24+;;/m01../s1
InChIKeyJBYQBYVMNIOAJZ-DLUDMEASSA-N
XLogP10.19
TPSA233.87 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001233.24
LogP ≤ 510.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5S,6R)-2-[[4-[[4-(4-ethoxy-4-oxobutyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-ethyl-5-fluoro-4-methyloxan-3-yl] benzoate;iodomethane;methane;methyl 4-[4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoate 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

[2-[4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]-2-methylpropyl] hydrogen sulfate
CID 58952012
4-[4-[[3-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]-N-[(5-methyl-3-tricyclo[5.2.1.03,9]decanyl)methyl]butanamide
CID 123281523
N-(4-aminobutyl)-4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanamide
CID 68538720
[4,5-dibenzoyloxy-6-[[4-[[4-[4-(butylamino)-4-oxobut-1-enyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-3-fluorooxan-2-yl]methyl benzoate
CID 90835315
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-4-methyl-6-[[4-[(2-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxane-3,5-diol
CID 163562835
(2S)-2-amino-6-[4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]hexanamide
CID 68537705
(2S,3R,4S,5S,6R)-2-[[4-[(4-aminophenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10453180
N-(1,3-dihydroxypropan-2-yl)-2-methyl-2-[4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]propanamide
CID 68538857
benzyl N-[2-[3-methyl-4-[[5-propan-2-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethyl]carbamate
CID 151073231
[5-benzoyloxy-6-[2-(4-ethylphenoxy)phenoxy]-3-fluoro-4-methyloxan-2-yl]methyl benzoate
CID 70933584
1-(4-benzylpiperazin-1-yl)-3-[3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propylamino]propan-1-one
CID 68944100
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[4-[(2-phenylmethoxyphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol
CID 91202545

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-2-[[4-[[4-(4-ethoxy-4-oxobutyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-ethyl-5-fluoro-4-methyloxan-3-yl] benzoate;iodomethane;methane;methyl 4-[4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoate?
The IUPAC name of [(2S,3R,4R,5S,6R)-2-[[4-[[4-(4-ethoxy-4-oxobutyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-ethyl-5-fluoro-4-methyloxan-3-yl] benzoate;iodomethane;methane;methyl 4-[4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoate (CID 158872005) is [(2S,3R,4R,5S,6R)-2-[[4-[[4-(4-ethoxy-4-oxobutyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-ethyl-5-fluoro-4-methyloxan-3-yl] benzoate;iodomethane;methane;methyl 4-[4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-2-[[4-[[4-(4-ethoxy-4-oxobutyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-ethyl-5-fluoro-4-methyloxan-3-yl] benzoate;iodomethane;methane;methyl 4-[4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-2-[[4-[[4-(4-ethoxy-4-oxobutyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-ethyl-5-fluoro-4-methyloxan-3-yl] benzoate;iodomethane;methane;methyl 4-[4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoate is C.CCOC(=O)CCCc1ccc(Cc2c(O[C@@H]3O[C@H](CC)[C@@H](F)[C@H](C)[C@H]3OC(=O)c3ccccc3)n[nH]c2C(C)C)cc1.CI.COC(=O)CCCc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](F)[C@H](O)[C@H]3O)n[nH]c2C(C)C)cc1.
What is the InChIKey of [(2S,3R,4R,5S,6R)-2-[[4-[[4-(4-ethoxy-4-oxobutyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-ethyl-5-fluoro-4-methyloxan-3-yl] benzoate;iodomethane;methane;methyl 4-[4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoate?
The InChIKey is JBYQBYVMNIOAJZ-DLUDMEASSA-N. The full InChI is InChI=1S/C34H43FN2O6.C24H33FN2O7.CH3I.CH4/c1-6-27-29(35)22(5)31(42-33(39)25-13-9-8-10-14-25)34(41-27)43-32-26(30(21(3)4)36-37-32)20-24-18-16-23(17-19-24)12-11-15-28(38)40-7-2;1-13(2)20-16(11-15-9-7-14(8-10-15)5-4-6-18(29)32-3)23(27-26-20)34-24-22(31)21(30)19(25)17(12-28)33-24;1-2;/h8-10,13-14,16-19,21-22,27,29,31,34H,6-7,11-12,15,20H2,1-5H3,(H,36,37);7-10,13,17,19,21-22,24,28,30-31H,4-6,11-12H2,1-3H3,(H,26,27);1H3;1H4/t22-,27+,29-,31+,34-;17-,19-,21+,22-,24+;;/m01../s1.
What are the key properties of [(2S,3R,4R,5S,6R)-2-[[4-[[4-(4-ethoxy-4-oxobutyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-ethyl-5-fluoro-4-methyloxan-3-yl] benzoate;iodomethane;methane;methyl 4-[4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoate?
[(2S,3R,4R,5S,6R)-2-[[4-[[4-(4-ethoxy-4-oxobutyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-ethyl-5-fluoro-4-methyloxan-3-yl] benzoate;iodomethane;methane;methyl 4-[4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoate has a molecular weight of 1233.24 g/mol, XLogP of 10.19, 23 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-2-[[4-[[4-(4-ethoxy-4-oxobutyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-ethyl-5-fluoro-4-methyloxan-3-yl] benzoate;iodomethane;methane;methyl 4-[4-[[3-[(2S,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]phenyl]butanoate is sourced from PubChem (CID 158872005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).