5-(3-amino-1H-indazol-6-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol

C29H33F3N4O3 — CID 123981250

About 5-(3-amino-1H-indazol-6-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol

5-(3-amino-1H-indazol-6-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol (PubChem CID 123981250) has the molecular formula C29H33F3N4O3 and a molecular weight of 542.60 g/mol. Its IUPAC name is 5-(3-amino-1H-indazol-6-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol.

Molecular Properties

• Compound Name: 5-(3-amino-1H-indazol-6-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
• PubChem CID: 123981250
• Molecular Formula: C29H33F3N4O3
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.25
• IUPAC Name: 5-(3-amino-1H-indazol-6-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
• SMILES: CN(C)C1CC23CCC4(O2)C(=C(C(F)(F)F)CC2(C)C(c5ccc6c(N)n[nH]c6c5)=CCC24)C=C3C(O)C1O
• InChI: InChI=1S/C29H33F3N4O3/c1-26-12-19(29(30,31)32)17-11-18-23(37)24(38)21(36(2)3)13-27(18)8-9-28(17,39-27)22(26)7-6-16(26)14-4-5-15-20(10-14)34-35-25(15)33/h4-6,10-11,21-24,37-38H,7-9,12-13H2,1-3H3,(H3,33,34,35)
• InChIKey: GFBTZHYEWSCFGB-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 107.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-1H-indazol-6-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?

The IUPAC name of 5-(3-amino-1H-indazol-6-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol (CID 123981250) is 5-(3-amino-1H-indazol-6-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol.

What is the SMILES notation for 5-(3-amino-1H-indazol-6-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?

The canonical SMILES for 5-(3-amino-1H-indazol-6-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol is CN(C)C1CC23CCC4(O2)C(=C(C(F)(F)F)CC2(C)C(c5ccc6c(N)n[nH]c6c5)=CCC24)C=C3C(O)C1O.

What is the InChIKey of 5-(3-amino-1H-indazol-6-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?

The InChIKey is GFBTZHYEWSCFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O3/c1-26-12-19(29(30,31)32)17-11-18-23(37)24(38)21(36(2)3)13-27(18)8-9-28(17,39-27)22(26)7-6-16(26)14-4-5-15-20(10-14)34-35-25(15)33/h4-6,10-11,21-24,37-38H,7-9,12-13H2,1-3H3,(H3,33,34,35).

What are the key properties of 5-(3-amino-1H-indazol-6-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?

5-(3-amino-1H-indazol-6-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol has a molecular weight of 542.60 g/mol, XLogP of 4.10, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-amino-1H-indazol-6-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol is sourced from PubChem (CID 123981250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).