1,1-dimethyl-2-[5-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-3H-isoindole-4-carboxamide

C18H15F3N4O2 — CID 146198445

IUPAC1,1-dimethyl-2-[5-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-3H-isoindole-4-carboxamide
SMILESCC1(C)c2cccc(C(N)=O)c2CN1c1nc2nc(C(F)(F)F)ccc2o1
InChIInChI=1S/C18H15F3N4O2/c1-17(2)11-5-3-4-9(14(22)26)10(11)8-25(17)16-24-15-12(27-16)6-7-13(23-15)18(19,20)21/h3-7H,8H2,1-2H3,(H2,22,26)
InChIKeyCYUHAVYERRCITP-UHFFFAOYSA-N
MW376.34 g/mol
LogP3.60
Rot. Bonds2

About 1,1-dimethyl-2-[5-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-3H-isoindole-4-carboxamide

1,1-dimethyl-2-[5-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-3H-isoindole-4-carboxamide (PubChem CID 146198445) has the molecular formula C18H15F3N4O2 and a molecular weight of 376.34 g/mol. Its IUPAC name is 1,1-dimethyl-2-[5-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-3H-isoindole-4-carboxamide.

Molecular Properties

Compound Name1,1-dimethyl-2-[5-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-3H-isoindole-4-carboxamide
PubChem CID146198445
Molecular FormulaC18H15F3N4O2
Molecular Weight376.34 g/mol
Exact Mass376.11
IUPAC Name1,1-dimethyl-2-[5-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-3H-isoindole-4-carboxamide
SMILESCC1(C)c2cccc(C(N)=O)c2CN1c1nc2nc(C(F)(F)F)ccc2o1
InChIInChI=1S/C18H15F3N4O2/c1-17(2)11-5-3-4-9(14(22)26)10(11)8-25(17)16-24-15-12(27-16)6-7-13(23-15)18(19,20)21/h3-7H,8H2,1-2H3,(H2,22,26)
InChIKeyCYUHAVYERRCITP-UHFFFAOYSA-N
XLogP3.60
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-2-[5-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-3H-isoindole-4-carboxamide?
The IUPAC name of 1,1-dimethyl-2-[5-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-3H-isoindole-4-carboxamide (CID 146198445) is 1,1-dimethyl-2-[5-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-3H-isoindole-4-carboxamide.
What is the SMILES notation for 1,1-dimethyl-2-[5-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-3H-isoindole-4-carboxamide?
The canonical SMILES for 1,1-dimethyl-2-[5-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-3H-isoindole-4-carboxamide is CC1(C)c2cccc(C(N)=O)c2CN1c1nc2nc(C(F)(F)F)ccc2o1.
What is the InChIKey of 1,1-dimethyl-2-[5-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-3H-isoindole-4-carboxamide?
The InChIKey is CYUHAVYERRCITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2/c1-17(2)11-5-3-4-9(14(22)26)10(11)8-25(17)16-24-15-12(27-16)6-7-13(23-15)18(19,20)21/h3-7H,8H2,1-2H3,(H2,22,26).
What are the key properties of 1,1-dimethyl-2-[5-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-3H-isoindole-4-carboxamide?
1,1-dimethyl-2-[5-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-3H-isoindole-4-carboxamide has a molecular weight of 376.34 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-2-[5-(trifluoromethyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-3H-isoindole-4-carboxamide is sourced from PubChem (CID 146198445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).