4-[3-iodo-1-(1-phenylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

C21H17F3IN3O — CID 90449063

IUPAC4-[3-iodo-1-(1-phenylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(I)c(C(F)(F)F)n(C(C)c3ccccc3)c2c1
InChIInChI=1S/C21H17F3IN3O/c1-11-17(13(3)29-27-11)15-9-16-19(26-10-15)18(25)20(21(22,23)24)28(16)12(2)14-7-5-4-6-8-14/h4-10,12H,1-3H3
InChIKeyWTACTVMORYPWMN-UHFFFAOYSA-N
MW511.29 g/mol
LogP6.54
Rot. Bonds3

About 4-[3-iodo-1-(1-phenylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

4-[3-iodo-1-(1-phenylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 90449063) has the molecular formula C21H17F3IN3O and a molecular weight of 511.29 g/mol. Its IUPAC name is 4-[3-iodo-1-(1-phenylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[3-iodo-1-(1-phenylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID90449063
Molecular FormulaC21H17F3IN3O
Molecular Weight511.29 g/mol
Exact Mass511.04
IUPAC Name4-[3-iodo-1-(1-phenylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(I)c(C(F)(F)F)n(C(C)c3ccccc3)c2c1
InChIInChI=1S/C21H17F3IN3O/c1-11-17(13(3)29-27-11)15-9-16-19(26-10-15)18(25)20(21(22,23)24)28(16)12(2)14-7-5-4-6-8-14/h4-10,12H,1-3H3
InChIKeyWTACTVMORYPWMN-UHFFFAOYSA-N
XLogP6.54
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.29
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-iodo-1-(1-phenylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[3-iodo-1-(1-phenylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 90449063) is 4-[3-iodo-1-(1-phenylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[3-iodo-1-(1-phenylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[3-iodo-1-(1-phenylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(I)c(C(F)(F)F)n(C(C)c3ccccc3)c2c1.
What is the InChIKey of 4-[3-iodo-1-(1-phenylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is WTACTVMORYPWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3IN3O/c1-11-17(13(3)29-27-11)15-9-16-19(26-10-15)18(25)20(21(22,23)24)28(16)12(2)14-7-5-4-6-8-14/h4-10,12H,1-3H3.
What are the key properties of 4-[3-iodo-1-(1-phenylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
4-[3-iodo-1-(1-phenylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 511.29 g/mol, XLogP of 6.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-iodo-1-(1-phenylethyl)-2-(trifluoromethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 90449063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).