2-fluoro-8,8-dimethyl-5-[(5-methyl-1H-indazol-4-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol

C21H21F4N3O2 — CID 86599924

IUPAC2-fluoro-8,8-dimethyl-5-[(5-methyl-1H-indazol-4-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
SMILESCc1ccc2[nH]ncc2c1NC1c2ccc(F)c(O)c2C(C)(C)CC1(O)C(F)(F)F
InChIInChI=1S/C21H21F4N3O2/c1-10-4-7-14-12(8-26-28-14)16(10)27-18-11-5-6-13(22)17(29)15(11)19(2,3)9-20(18,30)21(23,24)25/h4-8,18,27,29-30H,9H2,1-3H3,(H,26,28)
InChIKeyQEBJWFXATFARFP-UHFFFAOYSA-N
MW423.41 g/mol
LogP4.84
Rot. Bonds2

About 2-fluoro-8,8-dimethyl-5-[(5-methyl-1H-indazol-4-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol

2-fluoro-8,8-dimethyl-5-[(5-methyl-1H-indazol-4-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol (PubChem CID 86599924) has the molecular formula C21H21F4N3O2 and a molecular weight of 423.41 g/mol. Its IUPAC name is 2-fluoro-8,8-dimethyl-5-[(5-methyl-1H-indazol-4-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol.

Molecular Properties

Compound Name2-fluoro-8,8-dimethyl-5-[(5-methyl-1H-indazol-4-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
PubChem CID86599924
Molecular FormulaC21H21F4N3O2
Molecular Weight423.41 g/mol
Exact Mass423.16
IUPAC Name2-fluoro-8,8-dimethyl-5-[(5-methyl-1H-indazol-4-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
SMILESCc1ccc2[nH]ncc2c1NC1c2ccc(F)c(O)c2C(C)(C)CC1(O)C(F)(F)F
InChIInChI=1S/C21H21F4N3O2/c1-10-4-7-14-12(8-26-28-14)16(10)27-18-11-5-6-13(22)17(29)15(11)19(2,3)9-20(18,30)21(23,24)25/h4-8,18,27,29-30H,9H2,1-3H3,(H,26,28)
InChIKeyQEBJWFXATFARFP-UHFFFAOYSA-N
XLogP4.84
TPSA81.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-8,8-dimethyl-5-[(5-methyl-1H-indazol-4-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
The IUPAC name of 2-fluoro-8,8-dimethyl-5-[(5-methyl-1H-indazol-4-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol (CID 86599924) is 2-fluoro-8,8-dimethyl-5-[(5-methyl-1H-indazol-4-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol.
What is the SMILES notation for 2-fluoro-8,8-dimethyl-5-[(5-methyl-1H-indazol-4-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
The canonical SMILES for 2-fluoro-8,8-dimethyl-5-[(5-methyl-1H-indazol-4-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol is Cc1ccc2[nH]ncc2c1NC1c2ccc(F)c(O)c2C(C)(C)CC1(O)C(F)(F)F.
What is the InChIKey of 2-fluoro-8,8-dimethyl-5-[(5-methyl-1H-indazol-4-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
The InChIKey is QEBJWFXATFARFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O2/c1-10-4-7-14-12(8-26-28-14)16(10)27-18-11-5-6-13(22)17(29)15(11)19(2,3)9-20(18,30)21(23,24)25/h4-8,18,27,29-30H,9H2,1-3H3,(H,26,28).
What are the key properties of 2-fluoro-8,8-dimethyl-5-[(5-methyl-1H-indazol-4-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
2-fluoro-8,8-dimethyl-5-[(5-methyl-1H-indazol-4-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol has a molecular weight of 423.41 g/mol, XLogP of 4.84, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-8,8-dimethyl-5-[(5-methyl-1H-indazol-4-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol is sourced from PubChem (CID 86599924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).