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

C52H58Cl2N8O4 — CID 157410892

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

[(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 157410892) has the molecular formula C52H58Cl2N8O4 and a molecular weight of 929.99 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-piperidin-1-ylpiperidin-1-yl)methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-piperidin-1-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-piperidin-1-ylpiperidin-1-yl)methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
• PubChem CID: 157410892
• Molecular Formula: C52H58Cl2N8O4
• Molecular Weight: 929.99 g/mol
• Exact Mass: 928.40
• IUPAC Name: [(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
• SMILES: O=C([C@@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCC(N2CCCCC2)CC1.O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCC(N2CCCCC2)CC1
• InChI: InChI=1S/2C26H29ClN4O2/c2*27-18-14-17-15-23(26(32)31-12-6-19(7-13-31)30-10-2-1-3-11-30)33-24(17)22(16-18)20-4-8-28-25-21(20)5-9-29-25/h2*4-5,8-9,14,16,19,23H,1-3,6-7,10-13,15H2,(H,28,29)/t2*23-/m10/s1
• InChIKey: BOGWCANVJAFLKN-MLIKNUSNSA-N
• XLogP: 9.33
• TPSA: 122.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.99
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-piperidin-1-ylpiperidin-1-yl)methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-piperidin-1-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-piperidin-1-ylpiperidin-1-yl)methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 157410892) is [(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-piperidin-1-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-piperidin-1-ylpiperidin-1-yl)methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-piperidin-1-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-piperidin-1-ylpiperidin-1-yl)methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is O=C([C@@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCC(N2CCCCC2)CC1.O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCC(N2CCCCC2)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-piperidin-1-ylpiperidin-1-yl)methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?

The InChIKey is BOGWCANVJAFLKN-MLIKNUSNSA-N. The full InChI is InChI=1S/2C26H29ClN4O2/c2*27-18-14-17-15-23(26(32)31-12-6-19(7-13-31)30-10-2-1-3-11-30)33-24(17)22(16-18)20-4-8-28-25-21(20)5-9-29-25/h2*4-5,8-9,14,16,19,23H,1-3,6-7,10-13,15H2,(H,28,29)/t2*23-/m10/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-piperidin-1-ylpiperidin-1-yl)methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?

[(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 929.99 g/mol, XLogP of 9.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-piperidin-1-ylpiperidin-1-yl)methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 157410892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).