N-butan-2-yl-2-chloro-3-(2-chloro-6-fluorophenyl)-6-pyridin-2-ylpyridin-4-amine

C20H18Cl2FN3 — CID 59007730

IUPACN-butan-2-yl-2-chloro-3-(2-chloro-6-fluorophenyl)-6-pyridin-2-ylpyridin-4-amine
SMILESCCC(C)Nc1cc(-c2ccccn2)nc(Cl)c1-c1c(F)cccc1Cl
InChIInChI=1S/C20H18Cl2FN3/c1-3-12(2)25-17-11-16(15-9-4-5-10-24-15)26-20(22)19(17)18-13(21)7-6-8-14(18)23/h4-12H,3H2,1-2H3,(H,25,26)
InChIKeyXHRMNHGLDGVWNA-UHFFFAOYSA-N
MW390.29 g/mol
LogP6.47
Rot. Bonds5

About N-butan-2-yl-2-chloro-3-(2-chloro-6-fluorophenyl)-6-pyridin-2-ylpyridin-4-amine

N-butan-2-yl-2-chloro-3-(2-chloro-6-fluorophenyl)-6-pyridin-2-ylpyridin-4-amine (PubChem CID 59007730) has the molecular formula C20H18Cl2FN3 and a molecular weight of 390.29 g/mol. Its IUPAC name is N-butan-2-yl-2-chloro-3-(2-chloro-6-fluorophenyl)-6-pyridin-2-ylpyridin-4-amine.

Molecular Properties

Compound NameN-butan-2-yl-2-chloro-3-(2-chloro-6-fluorophenyl)-6-pyridin-2-ylpyridin-4-amine
PubChem CID59007730
Molecular FormulaC20H18Cl2FN3
Molecular Weight390.29 g/mol
Exact Mass389.09
IUPAC NameN-butan-2-yl-2-chloro-3-(2-chloro-6-fluorophenyl)-6-pyridin-2-ylpyridin-4-amine
SMILESCCC(C)Nc1cc(-c2ccccn2)nc(Cl)c1-c1c(F)cccc1Cl
InChIInChI=1S/C20H18Cl2FN3/c1-3-12(2)25-17-11-16(15-9-4-5-10-24-15)26-20(22)19(17)18-13(21)7-6-8-14(18)23/h4-12H,3H2,1-2H3,(H,25,26)
InChIKeyXHRMNHGLDGVWNA-UHFFFAOYSA-N
XLogP6.47
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.29
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-chloro-3-(2-chloro-6-fluorophenyl)-6-pyridin-2-ylpyridin-4-amine?
The IUPAC name of N-butan-2-yl-2-chloro-3-(2-chloro-6-fluorophenyl)-6-pyridin-2-ylpyridin-4-amine (CID 59007730) is N-butan-2-yl-2-chloro-3-(2-chloro-6-fluorophenyl)-6-pyridin-2-ylpyridin-4-amine.
What is the SMILES notation for N-butan-2-yl-2-chloro-3-(2-chloro-6-fluorophenyl)-6-pyridin-2-ylpyridin-4-amine?
The canonical SMILES for N-butan-2-yl-2-chloro-3-(2-chloro-6-fluorophenyl)-6-pyridin-2-ylpyridin-4-amine is CCC(C)Nc1cc(-c2ccccn2)nc(Cl)c1-c1c(F)cccc1Cl.
What is the InChIKey of N-butan-2-yl-2-chloro-3-(2-chloro-6-fluorophenyl)-6-pyridin-2-ylpyridin-4-amine?
The InChIKey is XHRMNHGLDGVWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2FN3/c1-3-12(2)25-17-11-16(15-9-4-5-10-24-15)26-20(22)19(17)18-13(21)7-6-8-14(18)23/h4-12H,3H2,1-2H3,(H,25,26).
What are the key properties of N-butan-2-yl-2-chloro-3-(2-chloro-6-fluorophenyl)-6-pyridin-2-ylpyridin-4-amine?
N-butan-2-yl-2-chloro-3-(2-chloro-6-fluorophenyl)-6-pyridin-2-ylpyridin-4-amine has a molecular weight of 390.29 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-chloro-3-(2-chloro-6-fluorophenyl)-6-pyridin-2-ylpyridin-4-amine is sourced from PubChem (CID 59007730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).