(2R)-1-[4-chloro-3-[4-[2-(2,2-difluoroethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol

C29H34ClF2N5O3 — CID 158584697

About (2R)-1-[4-chloro-3-[4-[2-(2,2-difluoroethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol

(2R)-1-[4-chloro-3-[4-[2-(2,2-difluoroethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol (PubChem CID 158584697) has the molecular formula C29H34ClF2N5O3 and a molecular weight of 574.07 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[4-[2-(2,2-difluoroethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-chloro-3-[4-[2-(2,2-difluoroethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol
• PubChem CID: 158584697
• Molecular Formula: C29H34ClF2N5O3
• Molecular Weight: 574.07 g/mol
• Exact Mass: 573.23
• IUPAC Name: (2R)-1-[4-chloro-3-[4-[2-(2,2-difluoroethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol
• SMILES: CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4=C(CN(CC(F)F)C4)C3)n2)c1
• InChI: InChI=1S/C29H34ClF2N5O3/c1-5-6-21(38)15-39-22-7-8-24(30)23(9-22)28-33-27(26-17(3)35-40-18(26)4)16(2)29(34-28)37-12-19-10-36(14-25(31)32)11-20(19)13-37/h7-9,21,25,38H,5-6,10-15H2,1-4H3/t21-/m1/s1
• InChIKey: HTRKDBNZBJOJEM-OAQYLSRUSA-N
• XLogP: 5.61
• TPSA: 87.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.07
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-chloro-3-[4-[2-(2,2-difluoroethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol?

The IUPAC name of (2R)-1-[4-chloro-3-[4-[2-(2,2-difluoroethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol (CID 158584697) is (2R)-1-[4-chloro-3-[4-[2-(2,2-difluoroethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol.

What is the SMILES notation for (2R)-1-[4-chloro-3-[4-[2-(2,2-difluoroethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol?

The canonical SMILES for (2R)-1-[4-chloro-3-[4-[2-(2,2-difluoroethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol is CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4=C(CN(CC(F)F)C4)C3)n2)c1.

What is the InChIKey of (2R)-1-[4-chloro-3-[4-[2-(2,2-difluoroethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol?

The InChIKey is HTRKDBNZBJOJEM-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H34ClF2N5O3/c1-5-6-21(38)15-39-22-7-8-24(30)23(9-22)28-33-27(26-17(3)35-40-18(26)4)16(2)29(34-28)37-12-19-10-36(14-25(31)32)11-20(19)13-37/h7-9,21,25,38H,5-6,10-15H2,1-4H3/t21-/m1/s1.

What are the key properties of (2R)-1-[4-chloro-3-[4-[2-(2,2-difluoroethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol?

(2R)-1-[4-chloro-3-[4-[2-(2,2-difluoroethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol has a molecular weight of 574.07 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-chloro-3-[4-[2-(2,2-difluoroethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol is sourced from PubChem (CID 158584697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).