tert-butyl 4-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;bis(2,2,2-trifluoroacetaldehyde)

C49H48Cl2F6N8O8 — CID 160918861

About tert-butyl 4-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;bis(2,2,2-trifluoroacetaldehyde)

tert-butyl 4-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;bis(2,2,2-trifluoroacetaldehyde) (PubChem CID 160918861) has the molecular formula C49H48Cl2F6N8O8 and a molecular weight of 1061.86 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;bis(2,2,2-trifluoroacetaldehyde).

Molecular Properties

• Compound Name: tert-butyl 4-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;bis(2,2,2-trifluoroacetaldehyde)
• PubChem CID: 160918861
• Molecular Formula: C49H48Cl2F6N8O8
• Molecular Weight: 1061.86 g/mol
• Exact Mass: 1060.29
• IUPAC Name: tert-butyl 4-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;bis(2,2,2-trifluoroacetaldehyde)
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)C2Cc3cc(Cl)cc(-c4ccnc5[nH]ccc45)c3O2)CC1.O=C(C1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCNCC1.O=CC(F)(F)F.O=CC(F)(F)F
• InChI: InChI=1S/C25H27ClN4O4.C20H19ClN4O2.2C2HF3O/c1-25(2,3)34-24(32)30-10-8-29(9-11-30)23(31)20-13-15-12-16(26)14-19(21(15)33-20)17-4-6-27-22-18(17)5-7-28-22;21-13-9-12-10-17(20(26)25-7-5-22-6-8-25)27-18(12)16(11-13)14-1-3-23-19-15(14)2-4-24-19;2*3-2(4,5)1-6/h4-7,12,14,20H,8-11,13H2,1-3H3,(H,27,28);1-4,9,11,17,22H,5-8,10H2,(H,23,24);2*1H
• InChIKey: SRTNHRRKZVOSDE-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 192.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.86
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;bis(2,2,2-trifluoroacetaldehyde) (CID 160918861) is tert-butyl 4-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;bis(2,2,2-trifluoroacetaldehyde).

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

The canonical SMILES for tert-butyl 4-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;bis(2,2,2-trifluoroacetaldehyde) is CC(C)(C)OC(=O)N1CCN(C(=O)C2Cc3cc(Cl)cc(-c4ccnc5[nH]ccc45)c3O2)CC1.O=C(C1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCNCC1.O=CC(F)(F)F.O=CC(F)(F)F.

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

The InChIKey is SRTNHRRKZVOSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O4.C20H19ClN4O2.2C2HF3O/c1-25(2,3)34-24(32)30-10-8-29(9-11-30)23(31)20-13-15-12-16(26)14-19(21(15)33-20)17-4-6-27-22-18(17)5-7-28-22;21-13-9-12-10-17(20(26)25-7-5-22-6-8-25)27-18(12)16(11-13)14-1-3-23-19-15(14)2-4-24-19;2*3-2(4,5)1-6/h4-7,12,14,20H,8-11,13H2,1-3H3,(H,27,28);1-4,9,11,17,22H,5-8,10H2,(H,23,24);2*1H.

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

tert-butyl 4-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;bis(2,2,2-trifluoroacetaldehyde) has a molecular weight of 1061.86 g/mol, XLogP of 8.38, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;bis(2,2,2-trifluoroacetaldehyde) is sourced from PubChem (CID 160918861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).