3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine

C21H17Cl2FN4O2 — CID 21110799

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine
SMILESCOc1ccc2nc(-c3cnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)[nH]c2c1
InChIInChI=1S/C21H17Cl2FN4O2/c1-10(18-13(22)4-5-14(24)19(18)23)30-17-7-11(9-26-20(17)25)21-27-15-6-3-12(29-2)8-16(15)28-21/h3-10H,1-2H3,(H2,25,26)(H,27,28)
InChIKeyLKXOKQQZHBNQND-UHFFFAOYSA-N
MW447.30 g/mol
LogP5.80
Rot. Bonds5

About 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine (PubChem CID 21110799) has the molecular formula C21H17Cl2FN4O2 and a molecular weight of 447.30 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine
PubChem CID21110799
Molecular FormulaC21H17Cl2FN4O2
Molecular Weight447.30 g/mol
Exact Mass446.07
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine
SMILESCOc1ccc2nc(-c3cnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)[nH]c2c1
InChIInChI=1S/C21H17Cl2FN4O2/c1-10(18-13(22)4-5-14(24)19(18)23)30-17-7-11(9-26-20(17)25)21-27-15-6-3-12(29-2)8-16(15)28-21/h3-10H,1-2H3,(H2,25,26)(H,27,28)
InChIKeyLKXOKQQZHBNQND-UHFFFAOYSA-N
XLogP5.80
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.30
LogP ≤ 55.80
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 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine (CID 21110799) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine is COc1ccc2nc(-c3cnc(N)c(OC(C)c4c(Cl)ccc(F)c4Cl)c3)[nH]c2c1.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine?
The InChIKey is LKXOKQQZHBNQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN4O2/c1-10(18-13(22)4-5-14(24)19(18)23)30-17-7-11(9-26-20(17)25)21-27-15-6-3-12(29-2)8-16(15)28-21/h3-10H,1-2H3,(H2,25,26)(H,27,28).
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine?
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine has a molecular weight of 447.30 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine is sourced from PubChem (CID 21110799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).