5-[(5-chloroindazol-1-yl)amino]-1,6-dihydroxy-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile

C22H20ClF3N4O2 — CID 87498428

IUPAC5-[(5-chloroindazol-1-yl)amino]-1,6-dihydroxy-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)C2Nn1ncc2cc(Cl)ccc21
InChIInChI=1S/C22H20ClF3N4O2/c1-11-6-14-17(18(31)15(11)8-27)20(2,3)10-21(32,22(24,25)26)19(14)29-30-16-5-4-13(23)7-12(16)9-28-30/h4-7,9,19,29,31-32H,10H2,1-3H3
InChIKeyUWWMIWPPNNCJMC-UHFFFAOYSA-N
MW464.88 g/mol
LogP4.83
Rot. Bonds2

About 5-[(5-chloroindazol-1-yl)amino]-1,6-dihydroxy-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile

5-[(5-chloroindazol-1-yl)amino]-1,6-dihydroxy-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile (PubChem CID 87498428) has the molecular formula C22H20ClF3N4O2 and a molecular weight of 464.88 g/mol. Its IUPAC name is 5-[(5-chloroindazol-1-yl)amino]-1,6-dihydroxy-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name5-[(5-chloroindazol-1-yl)amino]-1,6-dihydroxy-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile
PubChem CID87498428
Molecular FormulaC22H20ClF3N4O2
Molecular Weight464.88 g/mol
Exact Mass464.12
IUPAC Name5-[(5-chloroindazol-1-yl)amino]-1,6-dihydroxy-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)C2Nn1ncc2cc(Cl)ccc21
InChIInChI=1S/C22H20ClF3N4O2/c1-11-6-14-17(18(31)15(11)8-27)20(2,3)10-21(32,22(24,25)26)19(14)29-30-16-5-4-13(23)7-12(16)9-28-30/h4-7,9,19,29,31-32H,10H2,1-3H3
InChIKeyUWWMIWPPNNCJMC-UHFFFAOYSA-N
XLogP4.83
TPSA94.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.88
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloroindazol-1-yl)amino]-1,6-dihydroxy-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile?
The IUPAC name of 5-[(5-chloroindazol-1-yl)amino]-1,6-dihydroxy-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile (CID 87498428) is 5-[(5-chloroindazol-1-yl)amino]-1,6-dihydroxy-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile.
What is the SMILES notation for 5-[(5-chloroindazol-1-yl)amino]-1,6-dihydroxy-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile?
The canonical SMILES for 5-[(5-chloroindazol-1-yl)amino]-1,6-dihydroxy-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)C2Nn1ncc2cc(Cl)ccc21.
What is the InChIKey of 5-[(5-chloroindazol-1-yl)amino]-1,6-dihydroxy-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile?
The InChIKey is UWWMIWPPNNCJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O2/c1-11-6-14-17(18(31)15(11)8-27)20(2,3)10-21(32,22(24,25)26)19(14)29-30-16-5-4-13(23)7-12(16)9-28-30/h4-7,9,19,29,31-32H,10H2,1-3H3.
What are the key properties of 5-[(5-chloroindazol-1-yl)amino]-1,6-dihydroxy-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile?
5-[(5-chloroindazol-1-yl)amino]-1,6-dihydroxy-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile has a molecular weight of 464.88 g/mol, XLogP of 4.83, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloroindazol-1-yl)amino]-1,6-dihydroxy-3,8,8-trimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile is sourced from PubChem (CID 87498428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).