[(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

C28H35FN2O8 — CID 24999576

IUPAC[(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
SMILESC#CCn1nc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)c(Cc2ccc(OC3CCCCC3)cc2F)c1C
InChIInChI=1S/C28H35FN2O8/c1-4-12-31-16(2)21(13-18-10-11-20(14-22(18)29)37-19-8-6-5-7-9-19)27(30-31)39-28-26(35)25(34)24(33)23(38-28)15-36-17(3)32/h1,10-11,14,19,23-26,28,33-35H,5-9,12-13,15H2,2-3H3/t23-,24-,25+,26-,28+/m1/s1
InChIKeyITHNRPMDQAZPFG-CBNWRBMVSA-N
MW546.59 g/mol
LogP2.02
Rot. Bonds9

About [(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

[(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 (PubChem CID 24999576) has the molecular formula C28H35FN2O8 and a molecular weight of 546.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID24999576
Molecular FormulaC28H35FN2O8
Molecular Weight546.59 g/mol
Exact Mass546.24
IUPAC Name[(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
SMILESC#CCn1nc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)c(Cc2ccc(OC3CCCCC3)cc2F)c1C
InChIInChI=1S/C28H35FN2O8/c1-4-12-31-16(2)21(13-18-10-11-20(14-22(18)29)37-19-8-6-5-7-9-19)27(30-31)39-28-26(35)25(34)24(33)23(38-28)15-36-17(3)32/h1,10-11,14,19,23-26,28,33-35H,5-9,12-13,15H2,2-3H3/t23-,24-,25+,26-,28+/m1/s1
InChIKeyITHNRPMDQAZPFG-CBNWRBMVSA-N
XLogP2.02
TPSA132.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.59
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(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
(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,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
(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
[(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hydroxyacetate
CID 70904699
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
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate
CID 5315513
[(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-ethoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
CID 23543162
ethyl [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl carbonate
CID 59713376
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C#CCn1nc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)c(Cc2ccc(OC3CCCCC3)cc2F)c1C.
What is the InChIKey of [(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?
The InChIKey is ITHNRPMDQAZPFG-CBNWRBMVSA-N. The full InChI is InChI=1S/C28H35FN2O8/c1-4-12-31-16(2)21(13-18-10-11-20(14-22(18)29)37-19-8-6-5-7-9-19)27(30-31)39-28-26(35)25(34)24(33)23(38-28)15-36-17(3)32/h1,10-11,14,19,23-26,28,33-35H,5-9,12-13,15H2,2-3H3/t23-,24-,25+,26-,28+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 546.59 g/mol, XLogP of 2.02, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 24999576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).