(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol

C23H25F3N2O7 — CID 68631510

IUPAC(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol
SMILESCc1cc(O[C@]2(O)[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)c2c(CCc3ccc(C(F)(F)F)cc3)[nH]nc2c1
InChIInChI=1S/C23H25F3N2O7/c1-11-8-15-18(14(27-28-15)7-4-12-2-5-13(6-3-12)23(24,25)26)16(9-11)35-22(33)20(31)19(30)17(10-29)34-21(22)32/h2-3,5-6,8-9,17,19-21,29-33H,4,7,10H2,1H3,(H,27,28)/t17-,19-,20+,21-,22+/m1/s1
InChIKeyNVZPIBGLASWQGQ-VOFPXKNKSA-N
MW498.45 g/mol
LogP1.17
Rot. Bonds6

About (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol

(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol (PubChem CID 68631510) has the molecular formula C23H25F3N2O7 and a molecular weight of 498.45 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol
PubChem CID68631510
Molecular FormulaC23H25F3N2O7
Molecular Weight498.45 g/mol
Exact Mass498.16
IUPAC Name(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol
SMILESCc1cc(O[C@]2(O)[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)c2c(CCc3ccc(C(F)(F)F)cc3)[nH]nc2c1
InChIInChI=1S/C23H25F3N2O7/c1-11-8-15-18(14(27-28-15)7-4-12-2-5-13(6-3-12)23(24,25)26)16(9-11)35-22(33)20(31)19(30)17(10-29)34-21(22)32/h2-3,5-6,8-9,17,19-21,29-33H,4,7,10H2,1H3,(H,27,28)/t17-,19-,20+,21-,22+/m1/s1
InChIKeyNVZPIBGLASWQGQ-VOFPXKNKSA-N
XLogP1.17
TPSA148.29 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.45
LogP ≤ 51.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol?
The IUPAC name of (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol (CID 68631510) is (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol?
The canonical SMILES for (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol is Cc1cc(O[C@]2(O)[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)c2c(CCc3ccc(C(F)(F)F)cc3)[nH]nc2c1.
What is the InChIKey of (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol?
The InChIKey is NVZPIBGLASWQGQ-VOFPXKNKSA-N. The full InChI is InChI=1S/C23H25F3N2O7/c1-11-8-15-18(14(27-28-15)7-4-12-2-5-13(6-3-12)23(24,25)26)16(9-11)35-22(33)20(31)19(30)17(10-29)34-21(22)32/h2-3,5-6,8-9,17,19-21,29-33H,4,7,10H2,1H3,(H,27,28)/t17-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol?
(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol has a molecular weight of 498.45 g/mol, XLogP of 1.17, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[6-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol is sourced from PubChem (CID 68631510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).