4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(2-pyrrolidin-1-ylethyl)benzamide

C26H27Cl2FN4O2 — CID 142774256

About 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(2-pyrrolidin-1-ylethyl)benzamide

4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 142774256) has the molecular formula C26H27Cl2FN4O2 and a molecular weight of 517.43 g/mol. Its IUPAC name is 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

• Compound Name: 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(2-pyrrolidin-1-ylethyl)benzamide
• PubChem CID: 142774256
• Molecular Formula: C26H27Cl2FN4O2
• Molecular Weight: 517.43 g/mol
• Exact Mass: 516.15
• IUPAC Name: 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(2-pyrrolidin-1-ylethyl)benzamide
• SMILES: CC(Oc1cc(-c2ccc(C(N)=O)c(CCN3CCCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C26H27Cl2FN4O2/c1-15(23-20(27)6-7-21(29)24(23)28)35-22-13-18(14-32-25(22)30)16-4-5-19(26(31)34)17(12-16)8-11-33-9-2-3-10-33/h4-7,12-15H,2-3,8-11H2,1H3,(H2,30,32)(H2,31,34)
• InChIKey: ISIVIVIAJNLWTA-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 94.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.43
LogP ≤ 5	5.65
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]-2-(2-pyrrolidin-1-ylethyl)benzamide?

The IUPAC name of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(2-pyrrolidin-1-ylethyl)benzamide (CID 142774256) is 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(2-pyrrolidin-1-ylethyl)benzamide.

What is the SMILES notation for 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(2-pyrrolidin-1-ylethyl)benzamide?

The canonical SMILES for 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(2-pyrrolidin-1-ylethyl)benzamide is CC(Oc1cc(-c2ccc(C(N)=O)c(CCN3CCCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(2-pyrrolidin-1-ylethyl)benzamide?

The InChIKey is ISIVIVIAJNLWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2FN4O2/c1-15(23-20(27)6-7-21(29)24(23)28)35-22-13-18(14-32-25(22)30)16-4-5-19(26(31)34)17(12-16)8-11-33-9-2-3-10-33/h4-7,12-15H,2-3,8-11H2,1H3,(H2,30,32)(H2,31,34).

What are the key properties of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(2-pyrrolidin-1-ylethyl)benzamide?

4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 517.43 g/mol, XLogP of 5.65, 8 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]-2-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 142774256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).