methyl 4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoate

C26H26F2N4O3 — CID 118937078

IUPACmethyl 4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoate
SMILES[2H]C([2H])(C1CCC(F)(F)CC1)n1cc(-c2ccc(C(=O)OC)cc2)c2ncc(-c3c(C)noc3C)nc21
InChIInChI=1S/C26H26F2N4O3/c1-15-22(16(2)35-31-15)21-12-29-23-20(18-4-6-19(7-5-18)25(33)34-3)14-32(24(23)30-21)13-17-8-10-26(27,28)11-9-17/h4-7,12,14,17H,8-11,13H2,1-3H3/i13D2
InChIKeyVJVZWPOFDFEKSF-KLTYLHELSA-N
MW482.53 g/mol
LogP5.98
Rot. Bonds5

About methyl 4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoate

methyl 4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoate (PubChem CID 118937078) has the molecular formula C26H26F2N4O3 and a molecular weight of 482.53 g/mol. Its IUPAC name is methyl 4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoate
PubChem CID118937078
Molecular FormulaC26H26F2N4O3
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Namemethyl 4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoate
SMILES[2H]C([2H])(C1CCC(F)(F)CC1)n1cc(-c2ccc(C(=O)OC)cc2)c2ncc(-c3c(C)noc3C)nc21
InChIInChI=1S/C26H26F2N4O3/c1-15-22(16(2)35-31-15)21-12-29-23-20(18-4-6-19(7-5-18)25(33)34-3)14-32(24(23)30-21)13-17-8-10-26(27,28)11-9-17/h4-7,12,14,17H,8-11,13H2,1-3H3/i13D2
InChIKeyVJVZWPOFDFEKSF-KLTYLHELSA-N
XLogP5.98
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoate?
The IUPAC name of methyl 4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoate (CID 118937078) is methyl 4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoate?
The canonical SMILES for methyl 4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoate is [2H]C([2H])(C1CCC(F)(F)CC1)n1cc(-c2ccc(C(=O)OC)cc2)c2ncc(-c3c(C)noc3C)nc21.
What is the InChIKey of methyl 4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoate?
The InChIKey is VJVZWPOFDFEKSF-KLTYLHELSA-N. The full InChI is InChI=1S/C26H26F2N4O3/c1-15-22(16(2)35-31-15)21-12-29-23-20(18-4-6-19(7-5-18)25(33)34-3)14-32(24(23)30-21)13-17-8-10-26(27,28)11-9-17/h4-7,12,14,17H,8-11,13H2,1-3H3/i13D2.
What are the key properties of methyl 4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoate?
methyl 4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoate has a molecular weight of 482.53 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoate is sourced from PubChem (CID 118937078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).