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

C48H44Cl2N10O4 — CID 157348343

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

[(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone (PubChem CID 157348343) has the molecular formula C48H44Cl2N10O4 and a molecular weight of 895.85 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-(1H-imidazol-5-yl)piperidin-1-yl]methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(1H-imidazol-5-yl)piperidin-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-(1H-imidazol-5-yl)piperidin-1-yl]methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone
• PubChem CID: 157348343
• Molecular Formula: C48H44Cl2N10O4
• Molecular Weight: 895.85 g/mol
• Exact Mass: 894.29
• IUPAC Name: [(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone
• SMILES: O=C([C@@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCC(c2cnc[nH]2)CC1.O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCC(c2cnc[nH]2)CC1
• InChI: InChI=1S/2C24H22ClN5O2/c2*25-16-9-15-10-21(24(31)30-7-3-14(4-8-30)20-12-26-13-29-20)32-22(15)19(11-16)17-1-5-27-23-18(17)2-6-28-23/h2*1-2,5-6,9,11-14,21H,3-4,7-8,10H2,(H,26,29)(H,27,28)/t2*21-/m10/s1
• InChIKey: BHFVCTOLSUFJEE-FUAXNEBDSA-N
• XLogP: 8.63
• TPSA: 173.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.85
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	4
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-(1H-imidazol-5-yl)piperidin-1-yl]methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(1H-imidazol-5-yl)piperidin-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-(1H-imidazol-5-yl)piperidin-1-yl]methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone (CID 157348343) is [(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(1H-imidazol-5-yl)piperidin-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-(1H-imidazol-5-yl)piperidin-1-yl]methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(1H-imidazol-5-yl)piperidin-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-(1H-imidazol-5-yl)piperidin-1-yl]methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone is O=C([C@@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCC(c2cnc[nH]2)CC1.O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCC(c2cnc[nH]2)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-(1H-imidazol-5-yl)piperidin-1-yl]methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone?

The InChIKey is BHFVCTOLSUFJEE-FUAXNEBDSA-N. The full InChI is InChI=1S/2C24H22ClN5O2/c2*25-16-9-15-10-21(24(31)30-7-3-14(4-8-30)20-12-26-13-29-20)32-22(15)19(11-16)17-1-5-27-23-18(17)2-6-28-23/h2*1-2,5-6,9,11-14,21H,3-4,7-8,10H2,(H,26,29)(H,27,28)/t2*21-/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-(1H-imidazol-5-yl)piperidin-1-yl]methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone?

[(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 895.85 g/mol, XLogP of 8.63, 6 rotatable bonds, 4 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-(1H-imidazol-5-yl)piperidin-1-yl]methanone;[(2R)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 157348343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).