4-ethyl-6-fluoro-1-[(1H-indazol-4-ylamino)methyl]-5-methoxy-2-(trifluoromethyl)-3,4-dihydronaphthalene-1,2-diol

C22H23F4N3O3 — CID 11955526

IUPAC4-ethyl-6-fluoro-1-[(1H-indazol-4-ylamino)methyl]-5-methoxy-2-(trifluoromethyl)-3,4-dihydronaphthalene-1,2-diol
SMILESCCC1CC(O)(C(F)(F)F)C(O)(CNc2cccc3[nH]ncc23)c2ccc(F)c(OC)c21
InChIInChI=1S/C22H23F4N3O3/c1-3-12-9-21(31,22(24,25)26)20(30,14-7-8-15(23)19(32-2)18(12)14)11-27-16-5-4-6-17-13(16)10-28-29-17/h4-8,10,12,27,30-31H,3,9,11H2,1-2H3,(H,28,29)
InChIKeyOTCVOLJJSIMYBG-UHFFFAOYSA-N
MW453.44 g/mol
LogP4.20
Rot. Bonds5

About 4-ethyl-6-fluoro-1-[(1H-indazol-4-ylamino)methyl]-5-methoxy-2-(trifluoromethyl)-3,4-dihydronaphthalene-1,2-diol

4-ethyl-6-fluoro-1-[(1H-indazol-4-ylamino)methyl]-5-methoxy-2-(trifluoromethyl)-3,4-dihydronaphthalene-1,2-diol (PubChem CID 11955526) has the molecular formula C22H23F4N3O3 and a molecular weight of 453.44 g/mol. Its IUPAC name is 4-ethyl-6-fluoro-1-[(1H-indazol-4-ylamino)methyl]-5-methoxy-2-(trifluoromethyl)-3,4-dihydronaphthalene-1,2-diol.

Molecular Properties

Compound Name4-ethyl-6-fluoro-1-[(1H-indazol-4-ylamino)methyl]-5-methoxy-2-(trifluoromethyl)-3,4-dihydronaphthalene-1,2-diol
PubChem CID11955526
Molecular FormulaC22H23F4N3O3
Molecular Weight453.44 g/mol
Exact Mass453.17
IUPAC Name4-ethyl-6-fluoro-1-[(1H-indazol-4-ylamino)methyl]-5-methoxy-2-(trifluoromethyl)-3,4-dihydronaphthalene-1,2-diol
SMILESCCC1CC(O)(C(F)(F)F)C(O)(CNc2cccc3[nH]ncc23)c2ccc(F)c(OC)c21
InChIInChI=1S/C22H23F4N3O3/c1-3-12-9-21(31,22(24,25)26)20(30,14-7-8-15(23)19(32-2)18(12)14)11-27-16-5-4-6-17-13(16)10-28-29-17/h4-8,10,12,27,30-31H,3,9,11H2,1-2H3,(H,28,29)
InChIKeyOTCVOLJJSIMYBG-UHFFFAOYSA-N
XLogP4.20
TPSA90.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-fluoro-1-[(1H-indazol-4-ylamino)methyl]-5-methoxy-2-(trifluoromethyl)-3,4-dihydronaphthalene-1,2-diol?
The IUPAC name of 4-ethyl-6-fluoro-1-[(1H-indazol-4-ylamino)methyl]-5-methoxy-2-(trifluoromethyl)-3,4-dihydronaphthalene-1,2-diol (CID 11955526) is 4-ethyl-6-fluoro-1-[(1H-indazol-4-ylamino)methyl]-5-methoxy-2-(trifluoromethyl)-3,4-dihydronaphthalene-1,2-diol.
What is the SMILES notation for 4-ethyl-6-fluoro-1-[(1H-indazol-4-ylamino)methyl]-5-methoxy-2-(trifluoromethyl)-3,4-dihydronaphthalene-1,2-diol?
The canonical SMILES for 4-ethyl-6-fluoro-1-[(1H-indazol-4-ylamino)methyl]-5-methoxy-2-(trifluoromethyl)-3,4-dihydronaphthalene-1,2-diol is CCC1CC(O)(C(F)(F)F)C(O)(CNc2cccc3[nH]ncc23)c2ccc(F)c(OC)c21.
What is the InChIKey of 4-ethyl-6-fluoro-1-[(1H-indazol-4-ylamino)methyl]-5-methoxy-2-(trifluoromethyl)-3,4-dihydronaphthalene-1,2-diol?
The InChIKey is OTCVOLJJSIMYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N3O3/c1-3-12-9-21(31,22(24,25)26)20(30,14-7-8-15(23)19(32-2)18(12)14)11-27-16-5-4-6-17-13(16)10-28-29-17/h4-8,10,12,27,30-31H,3,9,11H2,1-2H3,(H,28,29).
What are the key properties of 4-ethyl-6-fluoro-1-[(1H-indazol-4-ylamino)methyl]-5-methoxy-2-(trifluoromethyl)-3,4-dihydronaphthalene-1,2-diol?
4-ethyl-6-fluoro-1-[(1H-indazol-4-ylamino)methyl]-5-methoxy-2-(trifluoromethyl)-3,4-dihydronaphthalene-1,2-diol has a molecular weight of 453.44 g/mol, XLogP of 4.20, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-fluoro-1-[(1H-indazol-4-ylamino)methyl]-5-methoxy-2-(trifluoromethyl)-3,4-dihydronaphthalene-1,2-diol is sourced from PubChem (CID 11955526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).