2-(2-chloro-3-pyridinyl)-3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5-methylimidazo[4,5-b]pyridine

C25H24ClN5O3S — CID 144728788

About 2-(2-chloro-3-pyridinyl)-3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5-methylimidazo[4,5-b]pyridine

2-(2-chloro-3-pyridinyl)-3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5-methylimidazo[4,5-b]pyridine (PubChem CID 144728788) has the molecular formula C25H24ClN5O3S and a molecular weight of 510.02 g/mol. Its IUPAC name is 2-(2-chloro-3-pyridinyl)-3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5-methylimidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 2-(2-chloro-3-pyridinyl)-3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5-methylimidazo[4,5-b]pyridine
• PubChem CID: 144728788
• Molecular Formula: C25H24ClN5O3S
• Molecular Weight: 510.02 g/mol
• Exact Mass: 509.13
• IUPAC Name: 2-(2-chloro-3-pyridinyl)-3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5-methylimidazo[4,5-b]pyridine
• SMILES: Cc1ccc2nc(-c3cccnc3Cl)n(C3CCN(S(=O)(=O)c4ccc5c(c4)CCO5)CC3)c2n1
• InChI: InChI=1S/C25H24ClN5O3S/c1-16-4-6-21-25(28-16)31(24(29-21)20-3-2-11-27-23(20)26)18-8-12-30(13-9-18)35(32,33)19-5-7-22-17(15-19)10-14-34-22/h2-7,11,15,18H,8-10,12-14H2,1H3
• InChIKey: ZYMMAHCTTUSDKV-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 90.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.02
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-pyridinyl)-3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5-methylimidazo[4,5-b]pyridine?

The IUPAC name of 2-(2-chloro-3-pyridinyl)-3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5-methylimidazo[4,5-b]pyridine (CID 144728788) is 2-(2-chloro-3-pyridinyl)-3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5-methylimidazo[4,5-b]pyridine.

What is the SMILES notation for 2-(2-chloro-3-pyridinyl)-3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5-methylimidazo[4,5-b]pyridine?

The canonical SMILES for 2-(2-chloro-3-pyridinyl)-3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5-methylimidazo[4,5-b]pyridine is Cc1ccc2nc(-c3cccnc3Cl)n(C3CCN(S(=O)(=O)c4ccc5c(c4)CCO5)CC3)c2n1.

What is the InChIKey of 2-(2-chloro-3-pyridinyl)-3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5-methylimidazo[4,5-b]pyridine?

The InChIKey is ZYMMAHCTTUSDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O3S/c1-16-4-6-21-25(28-16)31(24(29-21)20-3-2-11-27-23(20)26)18-8-12-30(13-9-18)35(32,33)19-5-7-22-17(15-19)10-14-34-22/h2-7,11,15,18H,8-10,12-14H2,1H3.

What are the key properties of 2-(2-chloro-3-pyridinyl)-3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5-methylimidazo[4,5-b]pyridine?

2-(2-chloro-3-pyridinyl)-3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5-methylimidazo[4,5-b]pyridine has a molecular weight of 510.02 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-3-pyridinyl)-3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]-5-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 144728788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).