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

C30H24F3N5O — CID 118059588

IUPAC3,5-dimethyl-4-[1-[phenyl(pyridin-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indol-6-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(-c3cnn(CC(F)(F)F)c3)cn(C(c3ccccc3)c3ccccn3)c2c1
InChIInChI=1S/C30H24F3N5O/c1-19-28(20(2)39-36-19)22-11-12-24-25(23-15-35-37(16-23)18-30(31,32)33)17-38(27(24)14-22)29(21-8-4-3-5-9-21)26-10-6-7-13-34-26/h3-17,29H,18H2,1-2H3
InChIKeyQBTIRQADAFDJDX-UHFFFAOYSA-N
MW527.55 g/mol
LogP7.37
Rot. Bonds6

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

3,5-dimethyl-4-[1-[phenyl(pyridin-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indol-6-yl]-1,2-oxazole (PubChem CID 118059588) has the molecular formula C30H24F3N5O and a molecular weight of 527.55 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]indol-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]indol-6-yl]-1,2-oxazole
PubChem CID118059588
Molecular FormulaC30H24F3N5O
Molecular Weight527.55 g/mol
Exact Mass527.19
IUPAC Name3,5-dimethyl-4-[1-[phenyl(pyridin-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indol-6-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(-c3cnn(CC(F)(F)F)c3)cn(C(c3ccccc3)c3ccccn3)c2c1
InChIInChI=1S/C30H24F3N5O/c1-19-28(20(2)39-36-19)22-11-12-24-25(23-15-35-37(16-23)18-30(31,32)33)17-38(27(24)14-22)29(21-8-4-3-5-9-21)26-10-6-7-13-34-26/h3-17,29H,18H2,1-2H3
InChIKeyQBTIRQADAFDJDX-UHFFFAOYSA-N
XLogP7.37
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.55
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]indol-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]indol-6-yl]-1,2-oxazole (CID 118059588) is 3,5-dimethyl-4-[1-[phenyl(pyridin-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indol-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]indol-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]indol-6-yl]-1,2-oxazole is Cc1noc(C)c1-c1ccc2c(-c3cnn(CC(F)(F)F)c3)cn(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]indol-6-yl]-1,2-oxazole?
The InChIKey is QBTIRQADAFDJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N5O/c1-19-28(20(2)39-36-19)22-11-12-24-25(23-15-35-37(16-23)18-30(31,32)33)17-38(27(24)14-22)29(21-8-4-3-5-9-21)26-10-6-7-13-34-26/h3-17,29H,18H2,1-2H3.
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]indol-6-yl]-1,2-oxazole?
3,5-dimethyl-4-[1-[phenyl(pyridin-2-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indol-6-yl]-1,2-oxazole has a molecular weight of 527.55 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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]indol-6-yl]-1,2-oxazole is sourced from PubChem (CID 118059588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).