3,5-dimethyl-4-[1-[1,2,2,2-tetradeuterio-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole

C25H22F3N5O — CID 90427492

About 3,5-dimethyl-4-[1-[1,2,2,2-tetradeuterio-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole

3,5-dimethyl-4-[1-[1,2,2,2-tetradeuterio-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole (PubChem CID 90427492) has the molecular formula C25H22F3N5O and a molecular weight of 474.53 g/mol. Its IUPAC name is 3,5-dimethyl-4-[1-[1,2,2,2-tetradeuterio-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole.

Molecular Properties

• Compound Name: 3,5-dimethyl-4-[1-[1,2,2,2-tetradeuterio-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
• PubChem CID: 90427492
• Molecular Formula: C25H22F3N5O
• Molecular Weight: 474.53 g/mol
• Exact Mass: 474.23
• IUPAC Name: 3,5-dimethyl-4-[1-[1,2,2,2-tetradeuterio-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
• SMILES: [2H]c1c([2H])c([2H])c(C([2H])(n2cc(-c3cnn(CC(F)(F)F)c3)c3ncc(-c4c(C)noc4C)cc32)C([2H])([2H])[2H])c([2H])c1[2H]
• InChI: InChI=1S/C25H22F3N5O/c1-15-23(17(3)34-31-15)19-9-22-24(29-10-19)21(20-11-30-32(12-20)14-25(26,27)28)13-33(22)16(2)18-7-5-4-6-8-18/h4-13,16H,14H2,1-3H3/i2D3,4D,5D,6D,7D,8D,16D
• InChIKey: KSXBEYQRKZOIIT-MAMQYCNESA-N
• XLogP: 6.34
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.53
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[1-[1,2,2,2-tetradeuterio-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?

The IUPAC name of 3,5-dimethyl-4-[1-[1,2,2,2-tetradeuterio-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole (CID 90427492) is 3,5-dimethyl-4-[1-[1,2,2,2-tetradeuterio-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole.

What is the SMILES notation for 3,5-dimethyl-4-[1-[1,2,2,2-tetradeuterio-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?

The canonical SMILES for 3,5-dimethyl-4-[1-[1,2,2,2-tetradeuterio-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole is [2H]c1c([2H])c([2H])c(C([2H])(n2cc(-c3cnn(CC(F)(F)F)c3)c3ncc(-c4c(C)noc4C)cc32)C([2H])([2H])[2H])c([2H])c1[2H].

What is the InChIKey of 3,5-dimethyl-4-[1-[1,2,2,2-tetradeuterio-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?

The InChIKey is KSXBEYQRKZOIIT-MAMQYCNESA-N. The full InChI is InChI=1S/C25H22F3N5O/c1-15-23(17(3)34-31-15)19-9-22-24(29-10-19)21(20-11-30-32(12-20)14-25(26,27)28)13-33(22)16(2)18-7-5-4-6-8-18/h4-13,16H,14H2,1-3H3/i2D3,4D,5D,6D,7D,8D,16D.

What are the key properties of 3,5-dimethyl-4-[1-[1,2,2,2-tetradeuterio-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole?

3,5-dimethyl-4-[1-[1,2,2,2-tetradeuterio-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole has a molecular weight of 474.53 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-4-[1-[1,2,2,2-tetradeuterio-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole is sourced from PubChem (CID 90427492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).