3,5-dimethyl-4-[1-[phenyl(pyridin-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]-1,2-oxazole

C29H23F3N6O — CID 118937166

IUPAC3,5-dimethyl-4-[1-[phenyl(pyridin-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(-c3cnn(CC(F)(F)F)c3)nn(C(c3ccccc3)c3ccccn3)c2c1
InChIInChI=1S/C29H23F3N6O/c1-18-26(19(2)39-36-18)21-11-12-23-25(14-21)38(35-27(23)22-15-34-37(16-22)17-29(30,31)32)28(20-8-4-3-5-9-20)24-10-6-7-13-33-24/h3-16,28H,17H2,1-2H3
InChIKeyYKLOFELAVJVTDJ-UHFFFAOYSA-N
MW528.54 g/mol
LogP6.77
Rot. Bonds6

About 3,5-dimethyl-4-[1-[phenyl(pyridin-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]-1,2-oxazole

3,5-dimethyl-4-[1-[phenyl(pyridin-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]-1,2-oxazole (PubChem CID 118937166) has the molecular formula C29H23F3N6O and a molecular weight of 528.54 g/mol. Its IUPAC name is 3,5-dimethyl-4-[1-[phenyl(pyridin-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[1-[phenyl(pyridin-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]-1,2-oxazole
PubChem CID118937166
Molecular FormulaC29H23F3N6O
Molecular Weight528.54 g/mol
Exact Mass528.19
IUPAC Name3,5-dimethyl-4-[1-[phenyl(pyridin-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(-c3cnn(CC(F)(F)F)c3)nn(C(c3ccccc3)c3ccccn3)c2c1
InChIInChI=1S/C29H23F3N6O/c1-18-26(19(2)39-36-18)21-11-12-23-25(14-21)38(35-27(23)22-15-34-37(16-22)17-29(30,31)32)28(20-8-4-3-5-9-20)24-10-6-7-13-33-24/h3-16,28H,17H2,1-2H3
InChIKeyYKLOFELAVJVTDJ-UHFFFAOYSA-N
XLogP6.77
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.54
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[1-[phenyl(pyridin-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[1-[phenyl(pyridin-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]-1,2-oxazole (CID 118937166) is 3,5-dimethyl-4-[1-[phenyl(pyridin-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[1-[phenyl(pyridin-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[1-[phenyl(pyridin-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]-1,2-oxazole is Cc1noc(C)c1-c1ccc2c(-c3cnn(CC(F)(F)F)c3)nn(C(c3ccccc3)c3ccccn3)c2c1.
What is the InChIKey of 3,5-dimethyl-4-[1-[phenyl(pyridin-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]-1,2-oxazole?
The InChIKey is YKLOFELAVJVTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N6O/c1-18-26(19(2)39-36-18)21-11-12-23-25(14-21)38(35-27(23)22-15-34-37(16-22)17-29(30,31)32)28(20-8-4-3-5-9-20)24-10-6-7-13-33-24/h3-16,28H,17H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[1-[phenyl(pyridin-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]-1,2-oxazole?
3,5-dimethyl-4-[1-[phenyl(pyridin-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]-1,2-oxazole has a molecular weight of 528.54 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[1-[phenyl(pyridin-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazol-6-yl]-1,2-oxazole is sourced from PubChem (CID 118937166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).