4-(7-chloro-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl)-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one

C23H26ClF3N2O5 — CID 161068453

About 4-(7-chloro-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl)-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one

4-(7-chloro-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl)-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one (PubChem CID 161068453) has the molecular formula C23H26ClF3N2O5 and a molecular weight of 502.92 g/mol. Its IUPAC name is 4-(7-chloro-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl)-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one.

Molecular Properties

• Compound Name: 4-(7-chloro-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl)-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
• PubChem CID: 161068453
• Molecular Formula: C23H26ClF3N2O5
• Molecular Weight: 502.92 g/mol
• Exact Mass: 502.15
• IUPAC Name: 4-(7-chloro-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl)-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
• SMILES: COc1cc(C(=O)CCC(O)(c2cc3c(c(Cl)n2)NCC3(C)C)C(F)(F)F)ccc1OCCO
• InChI: InChI=1S/C23H26ClF3N2O5/c1-21(2)12-28-19-14(21)11-18(29-20(19)24)22(32,23(25,26)27)7-6-15(31)13-4-5-16(34-9-8-30)17(10-13)33-3/h4-5,10-11,28,30,32H,6-9,12H2,1-3H3
• InChIKey: SJGRSGTVELFECX-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 100.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.92
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl)-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?

The IUPAC name of 4-(7-chloro-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl)-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one (CID 161068453) is 4-(7-chloro-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl)-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one.

What is the SMILES notation for 4-(7-chloro-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl)-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?

The canonical SMILES for 4-(7-chloro-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl)-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one is COc1cc(C(=O)CCC(O)(c2cc3c(c(Cl)n2)NCC3(C)C)C(F)(F)F)ccc1OCCO.

What is the InChIKey of 4-(7-chloro-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl)-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?

The InChIKey is SJGRSGTVELFECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N2O5/c1-21(2)12-28-19-14(21)11-18(29-20(19)24)22(32,23(25,26)27)7-6-15(31)13-4-5-16(34-9-8-30)17(10-13)33-3/h4-5,10-11,28,30,32H,6-9,12H2,1-3H3.

What are the key properties of 4-(7-chloro-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl)-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?

4-(7-chloro-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl)-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one has a molecular weight of 502.92 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7-chloro-3,3-dimethyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl)-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one is sourced from PubChem (CID 161068453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).