tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate

C23H26FN3O3 — CID 90412610

About tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 90412610) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 90412610
• Molecular Formula: C23H26FN3O3
• Molecular Weight: 411.48 g/mol
• Exact Mass: 411.20
• IUPAC Name: tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCCN3C(=O)OC(C)(C)C)cc12
• InChI: InChI=1S/C23H26FN3O3/c1-23(2,3)30-22(28)27-11-5-6-19(27)18-13-17-15(9-10-25-21(17)26-18)16-12-14(24)7-8-20(16)29-4/h7-10,12-13,19H,5-6,11H2,1-4H3,(H,25,26)
• InChIKey: WCBPBCWBIOYENH-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.48
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate (CID 90412610) is tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate is COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCCN3C(=O)OC(C)(C)C)cc12.

What is the InChIKey of tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is WCBPBCWBIOYENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-23(2,3)30-22(28)27-11-5-6-19(27)18-13-17-15(9-10-25-21(17)26-18)16-12-14(24)7-8-20(16)29-4/h7-10,12-13,19H,5-6,11H2,1-4H3,(H,25,26).

What are the key properties of tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90412610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).