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

C24H25F2N5O2 — CID 118060162

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

4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 118060162) has the molecular formula C24H25F2N5O2 and a molecular weight of 455.51 g/mol. Its IUPAC name is 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 118060162
• Molecular Formula: C24H25F2N5O2
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.21
• IUPAC Name: 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: [2H]C([2H])(C1CCC(F)(F)CC1)n1cc(-c2cnc(OC)nc2)c2ncc(-c3c(C)noc3C)cc21
• InChI: InChI=1S/C24H25F2N5O2/c1-14-21(15(2)33-30-14)17-8-20-22(27-9-17)19(18-10-28-23(32-3)29-11-18)13-31(20)12-16-4-6-24(25,26)7-5-16/h8-11,13,16H,4-7,12H2,1-3H3/i12D2
• InChIKey: GZVJLMONECYGMQ-XUWBISKJSA-N
• XLogP: 5.60
• TPSA: 78.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 118060162) is 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

What is the SMILES notation for 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The canonical SMILES for 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is [2H]C([2H])(C1CCC(F)(F)CC1)n1cc(-c2cnc(OC)nc2)c2ncc(-c3c(C)noc3C)cc21.

What is the InChIKey of 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The InChIKey is GZVJLMONECYGMQ-XUWBISKJSA-N. The full InChI is InChI=1S/C24H25F2N5O2/c1-14-21(15(2)33-30-14)17-8-20-22(27-9-17)19(18-10-28-23(32-3)29-11-18)13-31(20)12-16-4-6-24(25,26)7-5-16/h8-11,13,16H,4-7,12H2,1-3H3/i12D2.

What are the key properties of 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 455.51 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 118060162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).