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

C26H29Cl2FN4O2 — CID 21110869

IUPAC4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(diethylamino)ethyl]benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(-c2cnc(N)c(OC(C)c3c(Cl)ccc(F)c3Cl)c2)cc1
InChIInChI=1S/C26H29Cl2FN4O2/c1-4-33(5-2)13-12-31-26(34)18-8-6-17(7-9-18)19-14-22(25(30)32-15-19)35-16(3)23-20(27)10-11-21(29)24(23)28/h6-11,14-16H,4-5,12-13H2,1-3H3,(H2,30,32)(H,31,34)
InChIKeyLVWKWZLRNNEIFK-UHFFFAOYSA-N
MW519.45 g/mol
LogP5.99
Rot. Bonds10

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

4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(diethylamino)ethyl]benzamide (PubChem CID 21110869) has the molecular formula C26H29Cl2FN4O2 and a molecular weight of 519.45 g/mol. Its IUPAC name is 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(diethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(diethylamino)ethyl]benzamide
PubChem CID21110869
Molecular FormulaC26H29Cl2FN4O2
Molecular Weight519.45 g/mol
Exact Mass518.17
IUPAC Name4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(diethylamino)ethyl]benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(-c2cnc(N)c(OC(C)c3c(Cl)ccc(F)c3Cl)c2)cc1
InChIInChI=1S/C26H29Cl2FN4O2/c1-4-33(5-2)13-12-31-26(34)18-8-6-17(7-9-18)19-14-22(25(30)32-15-19)35-16(3)23-20(27)10-11-21(29)24(23)28/h6-11,14-16H,4-5,12-13H2,1-3H3,(H2,30,32)(H,31,34)
InChIKeyLVWKWZLRNNEIFK-UHFFFAOYSA-N
XLogP5.99
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.45
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(diethylamino)ethyl]benzamide?
The IUPAC name of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(diethylamino)ethyl]benzamide (CID 21110869) is 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(diethylamino)ethyl]benzamide.
What is the SMILES notation for 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(diethylamino)ethyl]benzamide?
The canonical SMILES for 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(diethylamino)ethyl]benzamide is CCN(CC)CCNC(=O)c1ccc(-c2cnc(N)c(OC(C)c3c(Cl)ccc(F)c3Cl)c2)cc1.
What is the InChIKey of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(diethylamino)ethyl]benzamide?
The InChIKey is LVWKWZLRNNEIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2FN4O2/c1-4-33(5-2)13-12-31-26(34)18-8-6-17(7-9-18)19-14-22(25(30)32-15-19)35-16(3)23-20(27)10-11-21(29)24(23)28/h6-11,14-16H,4-5,12-13H2,1-3H3,(H2,30,32)(H,31,34).
What are the key properties of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(diethylamino)ethyl]benzamide?
4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(diethylamino)ethyl]benzamide has a molecular weight of 519.45 g/mol, XLogP of 5.99, 10 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]-N-[2-(diethylamino)ethyl]benzamide is sourced from PubChem (CID 21110869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).