[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3-methylpyrrolidin-1-yl)methanol

C25H26Cl2FN3O2 — CID 71231887

About [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3-methylpyrrolidin-1-yl)methanol

[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3-methylpyrrolidin-1-yl)methanol (PubChem CID 71231887) has the molecular formula C25H26Cl2FN3O2 and a molecular weight of 490.41 g/mol. Its IUPAC name is [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3-methylpyrrolidin-1-yl)methanol.

Molecular Properties

• Compound Name: [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3-methylpyrrolidin-1-yl)methanol
• PubChem CID: 71231887
• Molecular Formula: C25H26Cl2FN3O2
• Molecular Weight: 490.41 g/mol
• Exact Mass: 489.14
• IUPAC Name: [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3-methylpyrrolidin-1-yl)methanol
• SMILES: CC1CCN(C(O)c2ccc(-c3cnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)cc2)C1
• InChI: InChI=1S/C25H26Cl2FN3O2/c1-14-9-10-31(13-14)25(32)17-5-3-16(4-6-17)18-11-21(24(29)30-12-18)33-15(2)22-19(26)7-8-20(28)23(22)27/h3-8,11-12,14-15,25,32H,9-10,13H2,1-2H3,(H2,29,30)
• InChIKey: FXTHRTRSKRLTNY-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 71.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.41
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3-methylpyrrolidin-1-yl)methanol?

The IUPAC name of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3-methylpyrrolidin-1-yl)methanol (CID 71231887) is [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3-methylpyrrolidin-1-yl)methanol.

What is the SMILES notation for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3-methylpyrrolidin-1-yl)methanol?

The canonical SMILES for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3-methylpyrrolidin-1-yl)methanol is CC1CCN(C(O)c2ccc(-c3cnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)cc2)C1.

What is the InChIKey of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3-methylpyrrolidin-1-yl)methanol?

The InChIKey is FXTHRTRSKRLTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2FN3O2/c1-14-9-10-31(13-14)25(32)17-5-3-16(4-6-17)18-11-21(24(29)30-12-18)33-15(2)22-19(26)7-8-20(28)23(22)27/h3-8,11-12,14-15,25,32H,9-10,13H2,1-2H3,(H2,29,30).

What are the key properties of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3-methylpyrrolidin-1-yl)methanol?

[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3-methylpyrrolidin-1-yl)methanol has a molecular weight of 490.41 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(3-methylpyrrolidin-1-yl)methanol is sourced from PubChem (CID 71231887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).