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

C26H23ClN4O3 — CID 158311600

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

[(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone (PubChem CID 158311600) has the molecular formula C26H23ClN4O3 and a molecular weight of 474.95 g/mol. Its IUPAC name is [(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone
• PubChem CID: 158311600
• Molecular Formula: C26H23ClN4O3
• Molecular Weight: 474.95 g/mol
• Exact Mass: 474.15
• IUPAC Name: [(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone
• SMILES: O=C([C@@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCC(O)(c2ccccn2)CC1
• InChI: InChI=1S/C26H23ClN4O3/c27-17-13-16-14-21(25(32)31-11-6-26(33,7-12-31)22-3-1-2-8-28-22)34-23(16)20(15-17)18-4-9-29-24-19(18)5-10-30-24/h1-5,8-10,13,15,21,33H,6-7,11-12,14H2,(H,29,30)/t21-/m0/s1
• InChIKey: BMNMSKOPEZDSSZ-NRFANRHFSA-N
• XLogP: 4.09
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.95
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone (CID 158311600) is [(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone.

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

The canonical SMILES for [(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone is O=C([C@@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCC(O)(c2ccccn2)CC1.

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

The InChIKey is BMNMSKOPEZDSSZ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H23ClN4O3/c27-17-13-16-14-21(25(32)31-11-6-26(33,7-12-31)22-3-1-2-8-28-22)34-23(16)20(15-17)18-4-9-29-24-19(18)5-10-30-24/h1-5,8-10,13,15,21,33H,6-7,11-12,14H2,(H,29,30)/t21-/m0/s1.

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

[(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone has a molecular weight of 474.95 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 158311600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).