3-fluoro-4,7-dihydroxy-8-(1H-indazol-4-ylamino)-5,5-dimethyl-7-(trifluoromethyl)-6,8-dihydronaphthalene-2-carbonitrile

C21H18F4N4O2 — CID 87092950

IUPAC3-fluoro-4,7-dihydroxy-8-(1H-indazol-4-ylamino)-5,5-dimethyl-7-(trifluoromethyl)-6,8-dihydronaphthalene-2-carbonitrile
SMILESCC1(C)CC(O)(C(F)(F)F)C(Nc2cccc3[nH]ncc23)c2cc(C#N)c(F)c(O)c21
InChIInChI=1S/C21H18F4N4O2/c1-19(2)9-20(31,21(23,24)25)18(11-6-10(7-26)16(22)17(30)15(11)19)28-13-4-3-5-14-12(13)8-27-29-14/h3-6,8,18,28,30-31H,9H2,1-2H3,(H,27,29)
InChIKeyDQNFFTJNCJHKIA-UHFFFAOYSA-N
MW434.39 g/mol
LogP4.41
Rot. Bonds2

About 3-fluoro-4,7-dihydroxy-8-(1H-indazol-4-ylamino)-5,5-dimethyl-7-(trifluoromethyl)-6,8-dihydronaphthalene-2-carbonitrile

3-fluoro-4,7-dihydroxy-8-(1H-indazol-4-ylamino)-5,5-dimethyl-7-(trifluoromethyl)-6,8-dihydronaphthalene-2-carbonitrile (PubChem CID 87092950) has the molecular formula C21H18F4N4O2 and a molecular weight of 434.39 g/mol. Its IUPAC name is 3-fluoro-4,7-dihydroxy-8-(1H-indazol-4-ylamino)-5,5-dimethyl-7-(trifluoromethyl)-6,8-dihydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name3-fluoro-4,7-dihydroxy-8-(1H-indazol-4-ylamino)-5,5-dimethyl-7-(trifluoromethyl)-6,8-dihydronaphthalene-2-carbonitrile
PubChem CID87092950
Molecular FormulaC21H18F4N4O2
Molecular Weight434.39 g/mol
Exact Mass434.14
IUPAC Name3-fluoro-4,7-dihydroxy-8-(1H-indazol-4-ylamino)-5,5-dimethyl-7-(trifluoromethyl)-6,8-dihydronaphthalene-2-carbonitrile
SMILESCC1(C)CC(O)(C(F)(F)F)C(Nc2cccc3[nH]ncc23)c2cc(C#N)c(F)c(O)c21
InChIInChI=1S/C21H18F4N4O2/c1-19(2)9-20(31,21(23,24)25)18(11-6-10(7-26)16(22)17(30)15(11)19)28-13-4-3-5-14-12(13)8-27-29-14/h3-6,8,18,28,30-31H,9H2,1-2H3,(H,27,29)
InChIKeyDQNFFTJNCJHKIA-UHFFFAOYSA-N
XLogP4.41
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4,7-dihydroxy-8-(1H-indazol-4-ylamino)-5,5-dimethyl-7-(trifluoromethyl)-6,8-dihydronaphthalene-2-carbonitrile?
The IUPAC name of 3-fluoro-4,7-dihydroxy-8-(1H-indazol-4-ylamino)-5,5-dimethyl-7-(trifluoromethyl)-6,8-dihydronaphthalene-2-carbonitrile (CID 87092950) is 3-fluoro-4,7-dihydroxy-8-(1H-indazol-4-ylamino)-5,5-dimethyl-7-(trifluoromethyl)-6,8-dihydronaphthalene-2-carbonitrile.
What is the SMILES notation for 3-fluoro-4,7-dihydroxy-8-(1H-indazol-4-ylamino)-5,5-dimethyl-7-(trifluoromethyl)-6,8-dihydronaphthalene-2-carbonitrile?
The canonical SMILES for 3-fluoro-4,7-dihydroxy-8-(1H-indazol-4-ylamino)-5,5-dimethyl-7-(trifluoromethyl)-6,8-dihydronaphthalene-2-carbonitrile is CC1(C)CC(O)(C(F)(F)F)C(Nc2cccc3[nH]ncc23)c2cc(C#N)c(F)c(O)c21.
What is the InChIKey of 3-fluoro-4,7-dihydroxy-8-(1H-indazol-4-ylamino)-5,5-dimethyl-7-(trifluoromethyl)-6,8-dihydronaphthalene-2-carbonitrile?
The InChIKey is DQNFFTJNCJHKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O2/c1-19(2)9-20(31,21(23,24)25)18(11-6-10(7-26)16(22)17(30)15(11)19)28-13-4-3-5-14-12(13)8-27-29-14/h3-6,8,18,28,30-31H,9H2,1-2H3,(H,27,29).
What are the key properties of 3-fluoro-4,7-dihydroxy-8-(1H-indazol-4-ylamino)-5,5-dimethyl-7-(trifluoromethyl)-6,8-dihydronaphthalene-2-carbonitrile?
3-fluoro-4,7-dihydroxy-8-(1H-indazol-4-ylamino)-5,5-dimethyl-7-(trifluoromethyl)-6,8-dihydronaphthalene-2-carbonitrile has a molecular weight of 434.39 g/mol, XLogP of 4.41, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4,7-dihydroxy-8-(1H-indazol-4-ylamino)-5,5-dimethyl-7-(trifluoromethyl)-6,8-dihydronaphthalene-2-carbonitrile is sourced from PubChem (CID 87092950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).