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

C29H29F4N3O2 — CID 59805963

IUPAC5-[[1-(4-fluorophenyl)indazol-5-yl]amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
SMILESCC(C)c1ccc2c(c1O)C(C)(C)CC(O)(C(F)(F)F)C2Nc1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C29H29F4N3O2/c1-16(2)21-10-11-22-24(25(21)37)27(3,4)15-28(38,29(31,32)33)26(22)35-19-7-12-23-17(13-19)14-34-36(23)20-8-5-18(30)6-9-20/h5-14,16,26,35,37-38H,15H2,1-4H3
InChIKeyZJJRNPALMGZMOP-UHFFFAOYSA-N
MW527.56 g/mol
LogP7.12
Rot. Bonds4

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

5-[[1-(4-fluorophenyl)indazol-5-yl]amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol (PubChem CID 59805963) has the molecular formula C29H29F4N3O2 and a molecular weight of 527.56 g/mol. Its IUPAC name is 5-[[1-(4-fluorophenyl)indazol-5-yl]amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol.

Molecular Properties

Compound Name5-[[1-(4-fluorophenyl)indazol-5-yl]amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
PubChem CID59805963
Molecular FormulaC29H29F4N3O2
Molecular Weight527.56 g/mol
Exact Mass527.22
IUPAC Name5-[[1-(4-fluorophenyl)indazol-5-yl]amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
SMILESCC(C)c1ccc2c(c1O)C(C)(C)CC(O)(C(F)(F)F)C2Nc1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C29H29F4N3O2/c1-16(2)21-10-11-22-24(25(21)37)27(3,4)15-28(38,29(31,32)33)26(22)35-19-7-12-23-17(13-19)14-34-36(23)20-8-5-18(30)6-9-20/h5-14,16,26,35,37-38H,15H2,1-4H3
InChIKeyZJJRNPALMGZMOP-UHFFFAOYSA-N
XLogP7.12
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.56
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-fluorophenyl)indazol-5-yl]amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
The IUPAC name of 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) is 5-[[1-(4-fluorophenyl)indazol-5-yl]amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol.
What is the SMILES notation for 5-[[1-(4-fluorophenyl)indazol-5-yl]amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
The canonical SMILES for 5-[[1-(4-fluorophenyl)indazol-5-yl]amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol is CC(C)c1ccc2c(c1O)C(C)(C)CC(O)(C(F)(F)F)C2Nc1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of 5-[[1-(4-fluorophenyl)indazol-5-yl]amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
The InChIKey is ZJJRNPALMGZMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F4N3O2/c1-16(2)21-10-11-22-24(25(21)37)27(3,4)15-28(38,29(31,32)33)26(22)35-19-7-12-23-17(13-19)14-34-36(23)20-8-5-18(30)6-9-20/h5-14,16,26,35,37-38H,15H2,1-4H3.
What are the key properties of 5-[[1-(4-fluorophenyl)indazol-5-yl]amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
5-[[1-(4-fluorophenyl)indazol-5-yl]amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol has a molecular weight of 527.56 g/mol, XLogP of 7.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-fluorophenyl)indazol-5-yl]amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol is sourced from PubChem (CID 59805963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).