2-fluoro-5-(1H-indazol-4-ylamino)-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol

C21H21F4N3O2 — CID 87497916

IUPAC2-fluoro-5-(1H-indazol-4-ylamino)-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
SMILESCc1cc2c(c(O)c1F)C(C)(C)CC(O)(C(F)(F)F)C2Nc1cccc2[nH]ncc12
InChIInChI=1S/C21H21F4N3O2/c1-10-7-11-15(17(29)16(10)22)19(2,3)9-20(30,21(23,24)25)18(11)27-13-5-4-6-14-12(13)8-26-28-14/h4-8,18,27,29-30H,9H2,1-3H3,(H,26,28)
InChIKeyZUHCVKONSRAFKU-UHFFFAOYSA-N
MW423.41 g/mol
LogP4.84
Rot. Bonds2

About 2-fluoro-5-(1H-indazol-4-ylamino)-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol

2-fluoro-5-(1H-indazol-4-ylamino)-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol (PubChem CID 87497916) has the molecular formula C21H21F4N3O2 and a molecular weight of 423.41 g/mol. Its IUPAC name is 2-fluoro-5-(1H-indazol-4-ylamino)-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol.

Molecular Properties

Compound Name2-fluoro-5-(1H-indazol-4-ylamino)-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
PubChem CID87497916
Molecular FormulaC21H21F4N3O2
Molecular Weight423.41 g/mol
Exact Mass423.16
IUPAC Name2-fluoro-5-(1H-indazol-4-ylamino)-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
SMILESCc1cc2c(c(O)c1F)C(C)(C)CC(O)(C(F)(F)F)C2Nc1cccc2[nH]ncc12
InChIInChI=1S/C21H21F4N3O2/c1-10-7-11-15(17(29)16(10)22)19(2,3)9-20(30,21(23,24)25)18(11)27-13-5-4-6-14-12(13)8-26-28-14/h4-8,18,27,29-30H,9H2,1-3H3,(H,26,28)
InChIKeyZUHCVKONSRAFKU-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-5-(1H-indazol-4-ylamino)-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
The IUPAC name of 2-fluoro-5-(1H-indazol-4-ylamino)-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol (CID 87497916) is 2-fluoro-5-(1H-indazol-4-ylamino)-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol.
What is the SMILES notation for 2-fluoro-5-(1H-indazol-4-ylamino)-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
The canonical SMILES for 2-fluoro-5-(1H-indazol-4-ylamino)-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol is Cc1cc2c(c(O)c1F)C(C)(C)CC(O)(C(F)(F)F)C2Nc1cccc2[nH]ncc12.
What is the InChIKey of 2-fluoro-5-(1H-indazol-4-ylamino)-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
The InChIKey is ZUHCVKONSRAFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O2/c1-10-7-11-15(17(29)16(10)22)19(2,3)9-20(30,21(23,24)25)18(11)27-13-5-4-6-14-12(13)8-26-28-14/h4-8,18,27,29-30H,9H2,1-3H3,(H,26,28).
What are the key properties of 2-fluoro-5-(1H-indazol-4-ylamino)-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
2-fluoro-5-(1H-indazol-4-ylamino)-3,8,8-trimethyl-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-5-(1H-indazol-4-ylamino)-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol is sourced from PubChem (CID 87497916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).