8-ethyl-2-fluoro-5-[(1H-indazol-4-ylamino)methyl]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol

C21H21F4N3O2 — CID 11955570

IUPAC8-ethyl-2-fluoro-5-[(1H-indazol-4-ylamino)methyl]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
SMILESCCC1CC(O)(C(F)(F)F)C(CNc2cccc3[nH]ncc23)c2ccc(F)c(O)c21
InChIInChI=1S/C21H21F4N3O2/c1-2-11-8-20(30,21(23,24)25)14(12-6-7-15(22)19(29)18(11)12)10-26-16-4-3-5-17-13(16)9-27-28-17/h3-7,9,11,14,26,29-30H,2,8,10H2,1H3,(H,27,28)
InChIKeyJDQNKFKTYHRGBW-UHFFFAOYSA-N
MW423.41 g/mol
LogP4.79
Rot. Bonds4

About 8-ethyl-2-fluoro-5-[(1H-indazol-4-ylamino)methyl]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol

8-ethyl-2-fluoro-5-[(1H-indazol-4-ylamino)methyl]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol (PubChem CID 11955570) has the molecular formula C21H21F4N3O2 and a molecular weight of 423.41 g/mol. Its IUPAC name is 8-ethyl-2-fluoro-5-[(1H-indazol-4-ylamino)methyl]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol.

Molecular Properties

Compound Name8-ethyl-2-fluoro-5-[(1H-indazol-4-ylamino)methyl]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
PubChem CID11955570
Molecular FormulaC21H21F4N3O2
Molecular Weight423.41 g/mol
Exact Mass423.16
IUPAC Name8-ethyl-2-fluoro-5-[(1H-indazol-4-ylamino)methyl]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
SMILESCCC1CC(O)(C(F)(F)F)C(CNc2cccc3[nH]ncc23)c2ccc(F)c(O)c21
InChIInChI=1S/C21H21F4N3O2/c1-2-11-8-20(30,21(23,24)25)14(12-6-7-15(22)19(29)18(11)12)10-26-16-4-3-5-17-13(16)9-27-28-17/h3-7,9,11,14,26,29-30H,2,8,10H2,1H3,(H,27,28)
InChIKeyJDQNKFKTYHRGBW-UHFFFAOYSA-N
XLogP4.79
TPSA81.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-2-fluoro-5-[(1H-indazol-4-ylamino)methyl]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol?
The IUPAC name of 8-ethyl-2-fluoro-5-[(1H-indazol-4-ylamino)methyl]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol (CID 11955570) is 8-ethyl-2-fluoro-5-[(1H-indazol-4-ylamino)methyl]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol.
What is the SMILES notation for 8-ethyl-2-fluoro-5-[(1H-indazol-4-ylamino)methyl]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol?
The canonical SMILES for 8-ethyl-2-fluoro-5-[(1H-indazol-4-ylamino)methyl]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol is CCC1CC(O)(C(F)(F)F)C(CNc2cccc3[nH]ncc23)c2ccc(F)c(O)c21.
What is the InChIKey of 8-ethyl-2-fluoro-5-[(1H-indazol-4-ylamino)methyl]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol?
The InChIKey is JDQNKFKTYHRGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O2/c1-2-11-8-20(30,21(23,24)25)14(12-6-7-15(22)19(29)18(11)12)10-26-16-4-3-5-17-13(16)9-27-28-17/h3-7,9,11,14,26,29-30H,2,8,10H2,1H3,(H,27,28).
What are the key properties of 8-ethyl-2-fluoro-5-[(1H-indazol-4-ylamino)methyl]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol?
8-ethyl-2-fluoro-5-[(1H-indazol-4-ylamino)methyl]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol has a molecular weight of 423.41 g/mol, XLogP of 4.79, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-2-fluoro-5-[(1H-indazol-4-ylamino)methyl]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol is sourced from PubChem (CID 11955570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).