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

C25H25Cl2FN4O2 — CID 91247830

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

2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-1-(3-aminopyrrolidin-1-yl)ethanone (PubChem CID 91247830) has the molecular formula C25H25Cl2FN4O2 and a molecular weight of 503.41 g/mol. Its IUPAC name is 2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-1-(3-aminopyrrolidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-1-(3-aminopyrrolidin-1-yl)ethanone
• PubChem CID: 91247830
• Molecular Formula: C25H25Cl2FN4O2
• Molecular Weight: 503.41 g/mol
• Exact Mass: 502.13
• IUPAC Name: 2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-1-(3-aminopyrrolidin-1-yl)ethanone
• SMILES: Nc1ncc(-c2ccc(CC(=O)N3CCC(N)C3)cc2)cc1OCCc1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C25H25Cl2FN4O2/c26-20-5-6-21(28)24(27)19(20)8-10-34-22-12-17(13-31-25(22)30)16-3-1-15(2-4-16)11-23(33)32-9-7-18(29)14-32/h1-6,12-13,18H,7-11,14,29H2,(H2,30,31)
• InChIKey: FYTDGCPJQDILRE-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 94.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.41
LogP ≤ 5	4.50
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 2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-1-(3-aminopyrrolidin-1-yl)ethanone?

The IUPAC name of 2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-1-(3-aminopyrrolidin-1-yl)ethanone (CID 91247830) is 2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-1-(3-aminopyrrolidin-1-yl)ethanone.

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

The canonical SMILES for 2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-1-(3-aminopyrrolidin-1-yl)ethanone is Nc1ncc(-c2ccc(CC(=O)N3CCC(N)C3)cc2)cc1OCCc1c(Cl)ccc(F)c1Cl.

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

The InChIKey is FYTDGCPJQDILRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2FN4O2/c26-20-5-6-21(28)24(27)19(20)8-10-34-22-12-17(13-31-25(22)30)16-3-1-15(2-4-16)11-23(33)32-9-7-18(29)14-32/h1-6,12-13,18H,7-11,14,29H2,(H2,30,31).

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

2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-1-(3-aminopyrrolidin-1-yl)ethanone has a molecular weight of 503.41 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-1-(3-aminopyrrolidin-1-yl)ethanone is sourced from PubChem (CID 91247830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).