2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetic acid

C27H28FN3O3 — CID 90420196

About 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetic acid

2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetic acid (PubChem CID 90420196) has the molecular formula C27H28FN3O3 and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetic acid
• PubChem CID: 90420196
• Molecular Formula: C27H28FN3O3
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.21
• IUPAC Name: 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetic acid
• SMILES: COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C4CCC(=CC(=O)O)CC4)CC3)cc12
• InChI: InChI=1S/C27H28FN3O3/c1-34-25-7-4-19(28)15-22(25)21-8-11-29-27-23(21)16-24(30-27)18-9-12-31(13-10-18)20-5-2-17(3-6-20)14-26(32)33/h4,7-9,11,14-16,20H,2-3,5-6,10,12-13H2,1H3,(H,29,30)(H,32,33)/b17-14-
• InChIKey: NXNVJHLOCBLLGL-VKAVYKQESA-N
• XLogP: 5.42
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetic acid?

The IUPAC name of 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetic acid (CID 90420196) is 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetic acid.

What is the SMILES notation for 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetic acid?

The canonical SMILES for 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetic acid is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C4CCC(=CC(=O)O)CC4)CC3)cc12.

What is the InChIKey of 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetic acid?

The InChIKey is NXNVJHLOCBLLGL-VKAVYKQESA-N. The full InChI is InChI=1S/C27H28FN3O3/c1-34-25-7-4-19(28)15-22(25)21-8-11-29-27-23(21)16-24(30-27)18-9-12-31(13-10-18)20-5-2-17(3-6-20)14-26(32)33/h4,7-9,11,14-16,20H,2-3,5-6,10,12-13H2,1H3,(H,29,30)(H,32,33)/b17-14-.

What are the key properties of 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetic acid?

2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetic acid has a molecular weight of 461.54 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]cyclohexylidene]acetic acid is sourced from PubChem (CID 90420196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).