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

C26H22F5N3O2 — CID 24946275

IUPAC2-fluoro-5-[[1-(4-fluorophenyl)indazol-4-yl]amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
SMILESCC1(C)CC(O)(C(F)(F)F)C(Nc2cccc3c2cnn3-c2ccc(F)cc2)c2ccc(F)c(O)c21
InChIInChI=1S/C26H22F5N3O2/c1-24(2)13-25(36,26(29,30)31)23(16-10-11-18(28)22(35)21(16)24)33-19-4-3-5-20-17(19)12-32-34(20)15-8-6-14(27)7-9-15/h3-12,23,33,35-36H,13H2,1-2H3
InChIKeyBNHFUHFIWAKRBA-UHFFFAOYSA-N
MW503.47 g/mol
LogP6.14
Rot. Bonds3

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

2-fluoro-5-[[1-(4-fluorophenyl)indazol-4-yl]amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol (PubChem CID 24946275) has the molecular formula C26H22F5N3O2 and a molecular weight of 503.47 g/mol. Its IUPAC name is 2-fluoro-5-[[1-(4-fluorophenyl)indazol-4-yl]amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol.

Molecular Properties

Compound Name2-fluoro-5-[[1-(4-fluorophenyl)indazol-4-yl]amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
PubChem CID24946275
Molecular FormulaC26H22F5N3O2
Molecular Weight503.47 g/mol
Exact Mass503.16
IUPAC Name2-fluoro-5-[[1-(4-fluorophenyl)indazol-4-yl]amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
SMILESCC1(C)CC(O)(C(F)(F)F)C(Nc2cccc3c2cnn3-c2ccc(F)cc2)c2ccc(F)c(O)c21
InChIInChI=1S/C26H22F5N3O2/c1-24(2)13-25(36,26(29,30)31)23(16-10-11-18(28)22(35)21(16)24)33-19-4-3-5-20-17(19)12-32-34(20)15-8-6-14(27)7-9-15/h3-12,23,33,35-36H,13H2,1-2H3
InChIKeyBNHFUHFIWAKRBA-UHFFFAOYSA-N
XLogP6.14
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.47
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[1-(4-fluorophenyl)indazol-4-yl]amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
The IUPAC name of 2-fluoro-5-[[1-(4-fluorophenyl)indazol-4-yl]amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol (CID 24946275) is 2-fluoro-5-[[1-(4-fluorophenyl)indazol-4-yl]amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol.
What is the SMILES notation for 2-fluoro-5-[[1-(4-fluorophenyl)indazol-4-yl]amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
The canonical SMILES for 2-fluoro-5-[[1-(4-fluorophenyl)indazol-4-yl]amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol is CC1(C)CC(O)(C(F)(F)F)C(Nc2cccc3c2cnn3-c2ccc(F)cc2)c2ccc(F)c(O)c21.
What is the InChIKey of 2-fluoro-5-[[1-(4-fluorophenyl)indazol-4-yl]amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
The InChIKey is BNHFUHFIWAKRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5N3O2/c1-24(2)13-25(36,26(29,30)31)23(16-10-11-18(28)22(35)21(16)24)33-19-4-3-5-20-17(19)12-32-34(20)15-8-6-14(27)7-9-15/h3-12,23,33,35-36H,13H2,1-2H3.
What are the key properties of 2-fluoro-5-[[1-(4-fluorophenyl)indazol-4-yl]amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
2-fluoro-5-[[1-(4-fluorophenyl)indazol-4-yl]amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol has a molecular weight of 503.47 g/mol, XLogP of 6.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[1-(4-fluorophenyl)indazol-4-yl]amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol is sourced from PubChem (CID 24946275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).