4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C27H23ClFN5O3 — CID 160771727

About 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 160771727) has the molecular formula C27H23ClFN5O3 and a molecular weight of 519.96 g/mol. Its IUPAC name is 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
• PubChem CID: 160771727
• Molecular Formula: C27H23ClFN5O3
• Molecular Weight: 519.96 g/mol
• Exact Mass: 519.15
• IUPAC Name: 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
• SMILES: O=C(Nc1ccc(F)cc1)c1cc2c(-c3cc(Cl)cc4c3O[C@@H](C(=O)N3CCNCC3)C4)ccnc2[nH]1
• InChI: InChI=1S/C27H23ClFN5O3/c28-16-11-15-12-23(27(36)34-9-7-30-8-10-34)37-24(15)20(13-16)19-5-6-31-25-21(19)14-22(33-25)26(35)32-18-3-1-17(29)2-4-18/h1-6,11,13-14,23,30H,7-10,12H2,(H,31,33)(H,32,35)/t23-/m1/s1
• InChIKey: XNGCLJZVWBXFDI-HSZRJFAPSA-N
• XLogP: 4.01
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.96
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 160771727) is 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is O=C(Nc1ccc(F)cc1)c1cc2c(-c3cc(Cl)cc4c3O[C@@H](C(=O)N3CCNCC3)C4)ccnc2[nH]1.

What is the InChIKey of 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

The InChIKey is XNGCLJZVWBXFDI-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H23ClFN5O3/c28-16-11-15-12-23(27(36)34-9-7-30-8-10-34)37-24(15)20(13-16)19-5-6-31-25-21(19)14-22(33-25)26(35)32-18-3-1-17(29)2-4-18/h1-6,11,13-14,23,30H,7-10,12H2,(H,31,33)(H,32,35)/t23-/m1/s1.

What are the key properties of 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 519.96 g/mol, XLogP of 4.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 160771727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).