3,5-dimethyl-4-[3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole

C20H16F3N3O — CID 86267710

IUPAC3,5-dimethyl-4-[3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2[nH]cc(Cc3ccc(C(F)(F)F)cc3)c2c1
InChIInChI=1S/C20H16F3N3O/c1-11-18(12(2)27-26-11)15-8-17-14(9-24-19(17)25-10-15)7-13-3-5-16(6-4-13)20(21,22)23/h3-6,8-10H,7H2,1-2H3,(H,24,25)
InChIKeyAHPNRFNQXBWIBL-UHFFFAOYSA-N
MW371.36 g/mol
LogP5.44
Rot. Bonds3

About 3,5-dimethyl-4-[3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole

3,5-dimethyl-4-[3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole (PubChem CID 86267710) has the molecular formula C20H16F3N3O and a molecular weight of 371.36 g/mol. Its IUPAC name is 3,5-dimethyl-4-[3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole
PubChem CID86267710
Molecular FormulaC20H16F3N3O
Molecular Weight371.36 g/mol
Exact Mass371.12
IUPAC Name3,5-dimethyl-4-[3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2[nH]cc(Cc3ccc(C(F)(F)F)cc3)c2c1
InChIInChI=1S/C20H16F3N3O/c1-11-18(12(2)27-26-11)15-8-17-14(9-24-19(17)25-10-15)7-13-3-5-16(6-4-13)20(21,22)23/h3-6,8-10H,7H2,1-2H3,(H,24,25)
InChIKeyAHPNRFNQXBWIBL-UHFFFAOYSA-N
XLogP5.44
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.36
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole (CID 86267710) is 3,5-dimethyl-4-[3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole is Cc1noc(C)c1-c1cnc2[nH]cc(Cc3ccc(C(F)(F)F)cc3)c2c1.
What is the InChIKey of 3,5-dimethyl-4-[3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole?
The InChIKey is AHPNRFNQXBWIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O/c1-11-18(12(2)27-26-11)15-8-17-14(9-24-19(17)25-10-15)7-13-3-5-16(6-4-13)20(21,22)23/h3-6,8-10H,7H2,1-2H3,(H,24,25).
What are the key properties of 3,5-dimethyl-4-[3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole?
3,5-dimethyl-4-[3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole has a molecular weight of 371.36 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole is sourced from PubChem (CID 86267710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).