3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(3-morpholin-4-ylpropyl)benzamide

C27H29Cl2FN4O3 — CID 21110824

IUPAC3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCC(Oc1cc(-c2cccc(C(=O)NCCCN3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C27H29Cl2FN4O3/c1-17(24-21(28)6-7-22(30)25(24)29)37-23-15-20(16-33-26(23)31)18-4-2-5-19(14-18)27(35)32-8-3-9-34-10-12-36-13-11-34/h2,4-7,14-17H,3,8-13H2,1H3,(H2,31,33)(H,32,35)
InChIKeyBNGZXIZQLLUCSG-UHFFFAOYSA-N
MW547.46 g/mol
LogP5.37
Rot. Bonds9

About 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(3-morpholin-4-ylpropyl)benzamide

3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 21110824) has the molecular formula C27H29Cl2FN4O3 and a molecular weight of 547.46 g/mol. Its IUPAC name is 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound Name3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID21110824
Molecular FormulaC27H29Cl2FN4O3
Molecular Weight547.46 g/mol
Exact Mass546.16
IUPAC Name3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCC(Oc1cc(-c2cccc(C(=O)NCCCN3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C27H29Cl2FN4O3/c1-17(24-21(28)6-7-22(30)25(24)29)37-23-15-20(16-33-26(23)31)18-4-2-5-19(14-18)27(35)32-8-3-9-34-10-12-36-13-11-34/h2,4-7,14-17H,3,8-13H2,1H3,(H2,31,33)(H,32,35)
InChIKeyBNGZXIZQLLUCSG-UHFFFAOYSA-N
XLogP5.37
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.46
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(3-morpholin-4-ylpropyl)benzamide (CID 21110824) is 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(3-morpholin-4-ylpropyl)benzamide is CC(Oc1cc(-c2cccc(C(=O)NCCCN3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is BNGZXIZQLLUCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2FN4O3/c1-17(24-21(28)6-7-22(30)25(24)29)37-23-15-20(16-33-26(23)31)18-4-2-5-19(14-18)27(35)32-8-3-9-34-10-12-36-13-11-34/h2,4-7,14-17H,3,8-13H2,1H3,(H2,31,33)(H,32,35).
What are the key properties of 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(3-morpholin-4-ylpropyl)benzamide?
3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 547.46 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 21110824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).