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

C27H23ClFN3O3 — CID 158225808

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

[(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-fluorophenyl)-4-hydroxypiperidin-1-yl]methanone (PubChem CID 158225808) has the molecular formula C27H23ClFN3O3 and a molecular weight of 491.95 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-(2-fluorophenyl)-4-hydroxypiperidin-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-(2-fluorophenyl)-4-hydroxypiperidin-1-yl]methanone
• PubChem CID: 158225808
• Molecular Formula: C27H23ClFN3O3
• Molecular Weight: 491.95 g/mol
• Exact Mass: 491.14
• IUPAC Name: [(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-fluorophenyl)-4-hydroxypiperidin-1-yl]methanone
• SMILES: O=C([C@@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCC(O)(c2ccccc2F)CC1
• InChI: InChI=1S/C27H23ClFN3O3/c28-17-13-16-14-23(35-24(16)20(15-17)18-5-9-30-25-19(18)6-10-31-25)26(33)32-11-7-27(34,8-12-32)21-3-1-2-4-22(21)29/h1-6,9-10,13,15,23,34H,7-8,11-12,14H2,(H,30,31)/t23-/m0/s1
• InChIKey: HBAVMNSMQPLIGA-QHCPKHFHSA-N
• XLogP: 4.84
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.95
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(2-fluorophenyl)-4-hydroxypiperidin-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-(2-fluorophenyl)-4-hydroxypiperidin-1-yl]methanone (CID 158225808) is [(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-fluorophenyl)-4-hydroxypiperidin-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-(2-fluorophenyl)-4-hydroxypiperidin-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-(2-fluorophenyl)-4-hydroxypiperidin-1-yl]methanone is O=C([C@@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCC(O)(c2ccccc2F)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-(2-fluorophenyl)-4-hydroxypiperidin-1-yl]methanone?

The InChIKey is HBAVMNSMQPLIGA-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H23ClFN3O3/c28-17-13-16-14-23(35-24(16)20(15-17)18-5-9-30-25-19(18)6-10-31-25)26(33)32-11-7-27(34,8-12-32)21-3-1-2-4-22(21)29/h1-6,9-10,13,15,23,34H,7-8,11-12,14H2,(H,30,31)/t23-/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-(2-fluorophenyl)-4-hydroxypiperidin-1-yl]methanone?

[(2S)-5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2-fluorophenyl)-4-hydroxypiperidin-1-yl]methanone has a molecular weight of 491.95 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 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-(2-fluorophenyl)-4-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 158225808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).