1,6-dihydroxy-5-(indazol-1-ylamino)-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile

C22H21F3N4O2 — CID 87498540

IUPAC1,6-dihydroxy-5-(indazol-1-ylamino)-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile
SMILESCc1cc2c(c(O)c1C#N)C(C)(C)CC(O)(C(F)(F)F)C2Nn1ncc2ccccc21
InChIInChI=1S/C22H21F3N4O2/c1-12-8-14-17(18(30)15(12)9-26)20(2,3)11-21(31,22(23,24)25)19(14)28-29-16-7-5-4-6-13(16)10-27-29/h4-8,10,19,28,30-31H,11H2,1-3H3
InChIKeyVQTJTGGUGVMESK-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.18
Rot. Bonds2

About 1,6-dihydroxy-5-(indazol-1-ylamino)-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile

1,6-dihydroxy-5-(indazol-1-ylamino)-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile (PubChem CID 87498540) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is 1,6-dihydroxy-5-(indazol-1-ylamino)-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name1,6-dihydroxy-5-(indazol-1-ylamino)-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile
PubChem CID87498540
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name1,6-dihydroxy-5-(indazol-1-ylamino)-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile
SMILESCc1cc2c(c(O)c1C#N)C(C)(C)CC(O)(C(F)(F)F)C2Nn1ncc2ccccc21
InChIInChI=1S/C22H21F3N4O2/c1-12-8-14-17(18(30)15(12)9-26)20(2,3)11-21(31,22(23,24)25)19(14)28-29-16-7-5-4-6-13(16)10-27-29/h4-8,10,19,28,30-31H,11H2,1-3H3
InChIKeyVQTJTGGUGVMESK-UHFFFAOYSA-N
XLogP4.18
TPSA94.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1,6-dihydroxy-5-(indazol-1-ylamino)-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(+)-6-Fluoro-1-[(1H-indazol-4-yl)amino]-4,4-dimethyl-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene-2,5-diol
CID 11165738
3-fluoro-5-(1H-indazol-4-ylamino)-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
CID 11211997
2-fluoro-5-[(6-fluoro-1H-indazol-4-yl)amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
CID 24781010
2-Fluoro-5-[[1-(4-fluorophenyl)indazol-4-yl]amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
CID 24946275
8,8-Dimethyl-5-[[1-(4-methylphenyl)indazol-5-yl]amino]-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
CID 59805955
5-[[1-(4-Fluorophenyl)indazol-5-yl]amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
CID 59805963
1-(5-Methyl-1H-indazol-4-ylamino)-6-fluoro-4,4-dimethyl-2-(trifluoromethyl)-1,2,3,4-tetrahydro-naphthalene-2,5-diol
CID 86599924
3-fluoro-4,7-dihydroxy-8-(1H-indazol-4-ylamino)-5,5-dimethyl-7-(trifluoromethyl)-6,8-dihydronaphthalene-2-carbonitrile
CID 87092950
2-fluoro-5-(1H-indazol-4-ylamino)-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
CID 87497916
5-[(5-Chloroindazol-1-yl)amino]-1,6-dihydroxy-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile
CID 87498428
8,8-Dimethyl-5-[(1-methylindazol-4-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
CID 87538412
5-(1H-indazol-4-ylamino)-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
CID 87538879

Frequently Asked Questions

What is the IUPAC name of 1,6-dihydroxy-5-(indazol-1-ylamino)-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile?
The IUPAC name of 1,6-dihydroxy-5-(indazol-1-ylamino)-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile (CID 87498540) is 1,6-dihydroxy-5-(indazol-1-ylamino)-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile.
What is the SMILES notation for 1,6-dihydroxy-5-(indazol-1-ylamino)-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile?
The canonical SMILES for 1,6-dihydroxy-5-(indazol-1-ylamino)-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile is Cc1cc2c(c(O)c1C#N)C(C)(C)CC(O)(C(F)(F)F)C2Nn1ncc2ccccc21.
What is the InChIKey of 1,6-dihydroxy-5-(indazol-1-ylamino)-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile?
The InChIKey is VQTJTGGUGVMESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-12-8-14-17(18(30)15(12)9-26)20(2,3)11-21(31,22(23,24)25)19(14)28-29-16-7-5-4-6-13(16)10-27-29/h4-8,10,19,28,30-31H,11H2,1-3H3.
What are the key properties of 1,6-dihydroxy-5-(indazol-1-ylamino)-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile?
1,6-dihydroxy-5-(indazol-1-ylamino)-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile has a molecular weight of 430.43 g/mol, XLogP of 4.18, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dihydroxy-5-(indazol-1-ylamino)-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile is sourced from PubChem (CID 87498540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).