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

C28H24Cl2FN3O2 — CID 157329513

About [4-(2-chloro-4-fluorophenyl)-4-methylpiperidin-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-methylpiperidin-1-yl]-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone (PubChem CID 157329513) has the molecular formula C28H24Cl2FN3O2 and a molecular weight of 524.42 g/mol. Its IUPAC name is [4-(2-chloro-4-fluorophenyl)-4-methylpiperidin-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-methylpiperidin-1-yl]-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone
• PubChem CID: 157329513
• Molecular Formula: C28H24Cl2FN3O2
• Molecular Weight: 524.42 g/mol
• Exact Mass: 523.12
• IUPAC Name: [4-(2-chloro-4-fluorophenyl)-4-methylpiperidin-1-yl]-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone
• SMILES: CC1(c2ccc(F)cc2Cl)CCN(C(=O)C2Cc3cc(Cl)cc(-c4ccnc5[nH]ccc45)c3O2)CC1
• InChI: InChI=1S/C28H24Cl2FN3O2/c1-28(22-3-2-18(31)15-23(22)30)6-10-34(11-7-28)27(35)24-13-16-12-17(29)14-21(25(16)36-24)19-4-8-32-26-20(19)5-9-33-26/h2-5,8-9,12,14-15,24H,6-7,10-11,13H2,1H3,(H,32,33)
• InChIKey: SXOQRNXKNGEKRG-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.42
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-4-fluorophenyl)-4-methylpiperidin-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-methylpiperidin-1-yl]-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone (CID 157329513) is [4-(2-chloro-4-fluorophenyl)-4-methylpiperidin-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-methylpiperidin-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-methylpiperidin-1-yl]-[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanone is CC1(c2ccc(F)cc2Cl)CCN(C(=O)C2Cc3cc(Cl)cc(-c4ccnc5[nH]ccc45)c3O2)CC1.

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

The InChIKey is SXOQRNXKNGEKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2FN3O2/c1-28(22-3-2-18(31)15-23(22)30)6-10-34(11-7-28)27(35)24-13-16-12-17(29)14-21(25(16)36-24)19-4-8-32-26-20(19)5-9-33-26/h2-5,8-9,12,14-15,24H,6-7,10-11,13H2,1H3,(H,32,33).

What are the key properties of [4-(2-chloro-4-fluorophenyl)-4-methylpiperidin-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-methylpiperidin-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 524.42 g/mol, XLogP of 6.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-chloro-4-fluorophenyl)-4-methylpiperidin-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 157329513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).