2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-3-fluorophenyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid

C25H31ClFN3O5 — CID 123885510

About 2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-3-fluorophenyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid

2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-3-fluorophenyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid (PubChem CID 123885510) has the molecular formula C25H31ClFN3O5 and a molecular weight of 507.99 g/mol. Its IUPAC name is 2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-3-fluorophenyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-3-fluorophenyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid
• PubChem CID: 123885510
• Molecular Formula: C25H31ClFN3O5
• Molecular Weight: 507.99 g/mol
• Exact Mass: 507.19
• IUPAC Name: 2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-3-fluorophenyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid
• SMILES: COc1cc(N2CCC(Oc3ccc(N4CC(OC)C(C)C4CC(=O)O)cc3F)CC2)c(Cl)cn1
• InChI: InChI=1S/C25H31ClFN3O5/c1-15-20(12-25(31)32)30(14-23(15)33-2)16-4-5-22(19(27)10-16)35-17-6-8-29(9-7-17)21-11-24(34-3)28-13-18(21)26/h4-5,10-11,13,15,17,20,23H,6-9,12,14H2,1-3H3,(H,31,32)
• InChIKey: RBJJKAMDQSBOHY-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 84.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.99
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-3-fluorophenyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid?

The IUPAC name of 2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-3-fluorophenyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid (CID 123885510) is 2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-3-fluorophenyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid.

What is the SMILES notation for 2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-3-fluorophenyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid?

The canonical SMILES for 2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-3-fluorophenyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid is COc1cc(N2CCC(Oc3ccc(N4CC(OC)C(C)C4CC(=O)O)cc3F)CC2)c(Cl)cn1.

What is the InChIKey of 2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-3-fluorophenyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid?

The InChIKey is RBJJKAMDQSBOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN3O5/c1-15-20(12-25(31)32)30(14-23(15)33-2)16-4-5-22(19(27)10-16)35-17-6-8-29(9-7-17)21-11-24(34-3)28-13-18(21)26/h4-5,10-11,13,15,17,20,23H,6-9,12,14H2,1-3H3,(H,31,32).

What are the key properties of 2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-3-fluorophenyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid?

2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-3-fluorophenyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid has a molecular weight of 507.99 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-3-fluorophenyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 123885510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).