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

C27H27F2N3O3 — CID 118059851

IUPACmethyl 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
SMILES[2H]C([2H])(C1CCC(F)(F)CC1)n1cc(-c2ccc(C(=O)OC)cc2)c2ncc(-c3c(C)noc3C)cc21
InChIInChI=1S/C27H27F2N3O3/c1-16-24(17(2)35-31-16)21-12-23-25(30-13-21)22(19-4-6-20(7-5-19)26(33)34-3)15-32(23)14-18-8-10-27(28,29)11-9-18/h4-7,12-13,15,18H,8-11,14H2,1-3H3/i14D2
InChIKeyDLXRALIZYWXOAM-FNHLFAINSA-N
MW481.54 g/mol
LogP6.59
Rot. Bonds5

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

methyl 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate (PubChem CID 118059851) has the molecular formula C27H27F2N3O3 and a molecular weight of 481.54 g/mol. Its IUPAC name is methyl 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
PubChem CID118059851
Molecular FormulaC27H27F2N3O3
Molecular Weight481.54 g/mol
Exact Mass481.21
IUPAC Namemethyl 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
SMILES[2H]C([2H])(C1CCC(F)(F)CC1)n1cc(-c2ccc(C(=O)OC)cc2)c2ncc(-c3c(C)noc3C)cc21
InChIInChI=1S/C27H27F2N3O3/c1-16-24(17(2)35-31-16)21-12-23-25(30-13-21)22(19-4-6-20(7-5-19)26(33)34-3)15-32(23)14-18-8-10-27(28,29)11-9-18/h4-7,12-13,15,18H,8-11,14H2,1-3H3/i14D2
InChIKeyDLXRALIZYWXOAM-FNHLFAINSA-N
XLogP6.59
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.54
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[dideuterio-(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 methyl 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate (CID 118059851) is methyl 4-[1-[dideuterio-(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 methyl 4-[1-[dideuterio-(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 methyl 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate is [2H]C([2H])(C1CCC(F)(F)CC1)n1cc(-c2ccc(C(=O)OC)cc2)c2ncc(-c3c(C)noc3C)cc21.
What is the InChIKey of methyl 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?
The InChIKey is DLXRALIZYWXOAM-FNHLFAINSA-N. The full InChI is InChI=1S/C27H27F2N3O3/c1-16-24(17(2)35-31-16)21-12-23-25(30-13-21)22(19-4-6-20(7-5-19)26(33)34-3)15-32(23)14-18-8-10-27(28,29)11-9-18/h4-7,12-13,15,18H,8-11,14H2,1-3H3/i14D2.
What are the key properties of methyl 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?
methyl 4-[1-[dideuterio-(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 481.54 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[dideuterio-(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 118059851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).