tert-butyl 4-[5-chloro-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate

C25H26ClFN4O4 — CID 162170489

About tert-butyl 4-[5-chloro-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[5-chloro-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate (PubChem CID 162170489) has the molecular formula C25H26ClFN4O4 and a molecular weight of 500.96 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-chloro-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate
• PubChem CID: 162170489
• Molecular Formula: C25H26ClFN4O4
• Molecular Weight: 500.96 g/mol
• Exact Mass: 500.16
• IUPAC Name: tert-butyl 4-[5-chloro-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)C2Cc3cc(Cl)c(F)c(-c4ccnc5[nH]ccc45)c3O2)CC1
• InChI: InChI=1S/C25H26ClFN4O4/c1-25(2,3)35-24(33)31-10-8-30(9-11-31)23(32)18-13-14-12-17(26)20(27)19(21(14)34-18)15-4-6-28-22-16(15)5-7-29-22/h4-7,12,18H,8-11,13H2,1-3H3,(H,28,29)
• InChIKey: TYWAONWIXKSTPX-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 87.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.96
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-chloro-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate (CID 162170489) is tert-butyl 4-[5-chloro-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-chloro-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-chloro-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C2Cc3cc(Cl)c(F)c(-c4ccnc5[nH]ccc45)c3O2)CC1.

What is the InChIKey of tert-butyl 4-[5-chloro-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate?

The InChIKey is TYWAONWIXKSTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O4/c1-25(2,3)35-24(33)31-10-8-30(9-11-31)23(32)18-13-14-12-17(26)20(27)19(21(14)34-18)15-4-6-28-22-16(15)5-7-29-22/h4-7,12,18H,8-11,13H2,1-3H3,(H,28,29).

What are the key properties of tert-butyl 4-[5-chloro-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate?

tert-butyl 4-[5-chloro-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 500.96 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-chloro-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 162170489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).