3,5-dimethyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]-1-(5,5,8-trifluorooctyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole

C27H28F3N7O — CID 130278903

IUPAC3,5-dimethyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]-1-(5,5,8-trifluorooctyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(-c4nn[nH]n4)cc3)cn(CCCCC(F)(F)CCCF)c2c1
InChIInChI=1S/C27H28F3N7O/c1-17-24(18(2)38-34-17)21-14-23-25(31-15-21)22(19-6-8-20(9-7-19)26-32-35-36-33-26)16-37(23)13-4-3-10-27(29,30)11-5-12-28/h6-9,14-16H,3-5,10-13H2,1-2H3,(H,32,33,35,36)
InChIKeyGSVUITFVNKHKLK-UHFFFAOYSA-N
MW523.56 g/mol
LogP6.71
Rot. Bonds11

About 3,5-dimethyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]-1-(5,5,8-trifluorooctyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole

3,5-dimethyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]-1-(5,5,8-trifluorooctyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole (PubChem CID 130278903) has the molecular formula C27H28F3N7O and a molecular weight of 523.56 g/mol. Its IUPAC name is 3,5-dimethyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]-1-(5,5,8-trifluorooctyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]-1-(5,5,8-trifluorooctyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
PubChem CID130278903
Molecular FormulaC27H28F3N7O
Molecular Weight523.56 g/mol
Exact Mass523.23
IUPAC Name3,5-dimethyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]-1-(5,5,8-trifluorooctyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(-c4nn[nH]n4)cc3)cn(CCCCC(F)(F)CCCF)c2c1
InChIInChI=1S/C27H28F3N7O/c1-17-24(18(2)38-34-17)21-14-23-25(31-15-21)22(19-6-8-20(9-7-19)26-32-35-36-33-26)16-37(23)13-4-3-10-27(29,30)11-5-12-28/h6-9,14-16H,3-5,10-13H2,1-2H3,(H,32,33,35,36)
InChIKeyGSVUITFVNKHKLK-UHFFFAOYSA-N
XLogP6.71
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]-1-(5,5,8-trifluorooctyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]-1-(5,5,8-trifluorooctyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole (CID 130278903) is 3,5-dimethyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]-1-(5,5,8-trifluorooctyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]-1-(5,5,8-trifluorooctyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]-1-(5,5,8-trifluorooctyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(-c3ccc(-c4nn[nH]n4)cc3)cn(CCCCC(F)(F)CCCF)c2c1.
What is the InChIKey of 3,5-dimethyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]-1-(5,5,8-trifluorooctyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?
The InChIKey is GSVUITFVNKHKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O/c1-17-24(18(2)38-34-17)21-14-23-25(31-15-21)22(19-6-8-20(9-7-19)26-32-35-36-33-26)16-37(23)13-4-3-10-27(29,30)11-5-12-28/h6-9,14-16H,3-5,10-13H2,1-2H3,(H,32,33,35,36).
What are the key properties of 3,5-dimethyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]-1-(5,5,8-trifluorooctyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?
3,5-dimethyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]-1-(5,5,8-trifluorooctyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole has a molecular weight of 523.56 g/mol, XLogP of 6.71, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]-1-(5,5,8-trifluorooctyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole is sourced from PubChem (CID 130278903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).