ethyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate

C28H29F2N3O3 — CID 118059655

IUPACethyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cn(CC3CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc23)cc1
InChIInChI=1S/C28H29F2N3O3/c1-4-35-27(34)21-7-5-20(6-8-21)23-16-33(15-19-9-11-28(29,30)12-10-19)24-13-22(14-31-26(23)24)25-17(2)32-36-18(25)3/h5-8,13-14,16,19H,4,9-12,15H2,1-3H3
InChIKeyUANGDZXSNKQENH-UHFFFAOYSA-N
MW493.55 g/mol
LogP6.98
Rot. Bonds6

About ethyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate

ethyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate (PubChem CID 118059655) has the molecular formula C28H29F2N3O3 and a molecular weight of 493.55 g/mol. Its IUPAC name is ethyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
PubChem CID118059655
Molecular FormulaC28H29F2N3O3
Molecular Weight493.55 g/mol
Exact Mass493.22
IUPAC Nameethyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cn(CC3CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc23)cc1
InChIInChI=1S/C28H29F2N3O3/c1-4-35-27(34)21-7-5-20(6-8-21)23-16-33(15-19-9-11-28(29,30)12-10-19)24-13-22(14-31-26(23)24)25-17(2)32-36-18(25)3/h5-8,13-14,16,19H,4,9-12,15H2,1-3H3
InChIKeyUANGDZXSNKQENH-UHFFFAOYSA-N
XLogP6.98
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.55
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?
The IUPAC name of ethyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate (CID 118059655) is ethyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?
The canonical SMILES for ethyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate is CCOC(=O)c1ccc(-c2cn(CC3CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc23)cc1.
What is the InChIKey of ethyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?
The InChIKey is UANGDZXSNKQENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N3O3/c1-4-35-27(34)21-7-5-20(6-8-21)23-16-33(15-19-9-11-28(29,30)12-10-19)24-13-22(14-31-26(23)24)25-17(2)32-36-18(25)3/h5-8,13-14,16,19H,4,9-12,15H2,1-3H3.
What are the key properties of ethyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?
ethyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate has a molecular weight of 493.55 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate is sourced from PubChem (CID 118059655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).