[4-(2-chloro-4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone

C27H22Cl2FN3O3 — CID 162469934

About [4-(2-chloro-4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone

[4-(2-chloro-4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone (PubChem CID 162469934) has the molecular formula C27H22Cl2FN3O3 and a molecular weight of 526.40 g/mol. Its IUPAC name is [4-(2-chloro-4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone.

Molecular Properties

• Compound Name: [4-(2-chloro-4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone
• PubChem CID: 162469934
• Molecular Formula: C27H22Cl2FN3O3
• Molecular Weight: 526.40 g/mol
• Exact Mass: 525.10
• IUPAC Name: [4-(2-chloro-4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone
• SMILES: O=C(C1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCC(O)(c2ccc(F)cc2Cl)CC1
• InChI: InChI=1S/C27H22Cl2FN3O3/c28-16-11-15-12-23(36-24(15)20(13-16)18-3-7-31-25-19(18)4-8-32-25)26(34)33-9-5-27(35,6-10-33)21-2-1-17(30)14-22(21)29/h1-4,7-8,11,13-14,23,35H,5-6,9-10,12H2,(H,31,32)
• InChIKey: OHQOQDLEFWRHEO-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.40
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone?

The IUPAC name of [4-(2-chloro-4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone (CID 162469934) is [4-(2-chloro-4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone.

What is the SMILES notation for [4-(2-chloro-4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone?

The canonical SMILES for [4-(2-chloro-4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone is O=C(C1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCC(O)(c2ccc(F)cc2Cl)CC1.

What is the InChIKey of [4-(2-chloro-4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone?

The InChIKey is OHQOQDLEFWRHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2FN3O3/c28-16-11-15-12-23(36-24(15)20(13-16)18-3-7-31-25-19(18)4-8-32-25)26(34)33-9-5-27(35,6-10-33)21-2-1-17(30)14-22(21)29/h1-4,7-8,11,13-14,23,35H,5-6,9-10,12H2,(H,31,32).

What are the key properties of [4-(2-chloro-4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone?

[4-(2-chloro-4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone has a molecular weight of 526.40 g/mol, XLogP of 5.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-chloro-4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 162469934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).