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

C22H22Cl2FN3 — CID 59007776

IUPAC2-chloro-3-(2-chloro-6-fluorophenyl)-N-(4-methylpentan-2-yl)-6-pyridin-2-ylpyridin-4-amine
SMILESCC(C)CC(C)Nc1cc(-c2ccccn2)nc(Cl)c1-c1c(F)cccc1Cl
InChIInChI=1S/C22H22Cl2FN3/c1-13(2)11-14(3)27-19-12-18(17-9-4-5-10-26-17)28-22(24)21(19)20-15(23)7-6-8-16(20)25/h4-10,12-14H,11H2,1-3H3,(H,27,28)
InChIKeyCCGSEKRQTILSCE-UHFFFAOYSA-N
MW418.34 g/mol
LogP7.10
Rot. Bonds6

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

2-chloro-3-(2-chloro-6-fluorophenyl)-N-(4-methylpentan-2-yl)-6-pyridin-2-ylpyridin-4-amine (PubChem CID 59007776) has the molecular formula C22H22Cl2FN3 and a molecular weight of 418.34 g/mol. Its IUPAC name is 2-chloro-3-(2-chloro-6-fluorophenyl)-N-(4-methylpentan-2-yl)-6-pyridin-2-ylpyridin-4-amine.

Molecular Properties

Compound Name2-chloro-3-(2-chloro-6-fluorophenyl)-N-(4-methylpentan-2-yl)-6-pyridin-2-ylpyridin-4-amine
PubChem CID59007776
Molecular FormulaC22H22Cl2FN3
Molecular Weight418.34 g/mol
Exact Mass417.12
IUPAC Name2-chloro-3-(2-chloro-6-fluorophenyl)-N-(4-methylpentan-2-yl)-6-pyridin-2-ylpyridin-4-amine
SMILESCC(C)CC(C)Nc1cc(-c2ccccn2)nc(Cl)c1-c1c(F)cccc1Cl
InChIInChI=1S/C22H22Cl2FN3/c1-13(2)11-14(3)27-19-12-18(17-9-4-5-10-26-17)28-22(24)21(19)20-15(23)7-6-8-16(20)25/h4-10,12-14H,11H2,1-3H3,(H,27,28)
InChIKeyCCGSEKRQTILSCE-UHFFFAOYSA-N
XLogP7.10
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.34
LogP ≤ 57.10
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 2-chloro-3-(2-chloro-6-fluorophenyl)-N-(4-methylpentan-2-yl)-6-pyridin-2-ylpyridin-4-amine?
The IUPAC name of 2-chloro-3-(2-chloro-6-fluorophenyl)-N-(4-methylpentan-2-yl)-6-pyridin-2-ylpyridin-4-amine (CID 59007776) is 2-chloro-3-(2-chloro-6-fluorophenyl)-N-(4-methylpentan-2-yl)-6-pyridin-2-ylpyridin-4-amine.
What is the SMILES notation for 2-chloro-3-(2-chloro-6-fluorophenyl)-N-(4-methylpentan-2-yl)-6-pyridin-2-ylpyridin-4-amine?
The canonical SMILES for 2-chloro-3-(2-chloro-6-fluorophenyl)-N-(4-methylpentan-2-yl)-6-pyridin-2-ylpyridin-4-amine is CC(C)CC(C)Nc1cc(-c2ccccn2)nc(Cl)c1-c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-3-(2-chloro-6-fluorophenyl)-N-(4-methylpentan-2-yl)-6-pyridin-2-ylpyridin-4-amine?
The InChIKey is CCGSEKRQTILSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FN3/c1-13(2)11-14(3)27-19-12-18(17-9-4-5-10-26-17)28-22(24)21(19)20-15(23)7-6-8-16(20)25/h4-10,12-14H,11H2,1-3H3,(H,27,28).
What are the key properties of 2-chloro-3-(2-chloro-6-fluorophenyl)-N-(4-methylpentan-2-yl)-6-pyridin-2-ylpyridin-4-amine?
2-chloro-3-(2-chloro-6-fluorophenyl)-N-(4-methylpentan-2-yl)-6-pyridin-2-ylpyridin-4-amine has a molecular weight of 418.34 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2-chloro-6-fluorophenyl)-N-(4-methylpentan-2-yl)-6-pyridin-2-ylpyridin-4-amine is sourced from PubChem (CID 59007776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).