N-(4-tert-butylcyclohexyl)-2-chloro-3-(2-chloro-6-fluorophenyl)-6-pyridin-2-ylpyridin-4-amine

C26H28Cl2FN3 — CID 59007786

IUPACN-(4-tert-butylcyclohexyl)-2-chloro-3-(2-chloro-6-fluorophenyl)-6-pyridin-2-ylpyridin-4-amine
SMILESCC(C)(C)C1CCC(Nc2cc(-c3ccccn3)nc(Cl)c2-c2c(F)cccc2Cl)CC1
InChIInChI=1S/C26H28Cl2FN3/c1-26(2,3)16-10-12-17(13-11-16)31-22-15-21(20-9-4-5-14-30-20)32-25(28)24(22)23-18(27)7-6-8-19(23)29/h4-9,14-17H,10-13H2,1-3H3,(H,31,32)
InChIKeyBCXJHYQSZPCVRB-UHFFFAOYSA-N
MW472.44 g/mol
LogP8.27
Rot. Bonds4

About N-(4-tert-butylcyclohexyl)-2-chloro-3-(2-chloro-6-fluorophenyl)-6-pyridin-2-ylpyridin-4-amine

N-(4-tert-butylcyclohexyl)-2-chloro-3-(2-chloro-6-fluorophenyl)-6-pyridin-2-ylpyridin-4-amine (PubChem CID 59007786) has the molecular formula C26H28Cl2FN3 and a molecular weight of 472.44 g/mol. Its IUPAC name is N-(4-tert-butylcyclohexyl)-2-chloro-3-(2-chloro-6-fluorophenyl)-6-pyridin-2-ylpyridin-4-amine.

Molecular Properties

Compound NameN-(4-tert-butylcyclohexyl)-2-chloro-3-(2-chloro-6-fluorophenyl)-6-pyridin-2-ylpyridin-4-amine
PubChem CID59007786
Molecular FormulaC26H28Cl2FN3
Molecular Weight472.44 g/mol
Exact Mass471.16
IUPAC NameN-(4-tert-butylcyclohexyl)-2-chloro-3-(2-chloro-6-fluorophenyl)-6-pyridin-2-ylpyridin-4-amine
SMILESCC(C)(C)C1CCC(Nc2cc(-c3ccccn3)nc(Cl)c2-c2c(F)cccc2Cl)CC1
InChIInChI=1S/C26H28Cl2FN3/c1-26(2,3)16-10-12-17(13-11-16)31-22-15-21(20-9-4-5-14-30-20)32-25(28)24(22)23-18(27)7-6-8-19(23)29/h4-9,14-17H,10-13H2,1-3H3,(H,31,32)
InChIKeyBCXJHYQSZPCVRB-UHFFFAOYSA-N
XLogP8.27
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.44
LogP ≤ 58.27
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-(4-tert-butylcyclohexyl)-2-chloro-3-(2-chloro-6-fluorophenyl)-6-pyridin-2-ylpyridin-4-amine?
The IUPAC name of N-(4-tert-butylcyclohexyl)-2-chloro-3-(2-chloro-6-fluorophenyl)-6-pyridin-2-ylpyridin-4-amine (CID 59007786) is N-(4-tert-butylcyclohexyl)-2-chloro-3-(2-chloro-6-fluorophenyl)-6-pyridin-2-ylpyridin-4-amine.
What is the SMILES notation for N-(4-tert-butylcyclohexyl)-2-chloro-3-(2-chloro-6-fluorophenyl)-6-pyridin-2-ylpyridin-4-amine?
The canonical SMILES for N-(4-tert-butylcyclohexyl)-2-chloro-3-(2-chloro-6-fluorophenyl)-6-pyridin-2-ylpyridin-4-amine is CC(C)(C)C1CCC(Nc2cc(-c3ccccn3)nc(Cl)c2-c2c(F)cccc2Cl)CC1.
What is the InChIKey of N-(4-tert-butylcyclohexyl)-2-chloro-3-(2-chloro-6-fluorophenyl)-6-pyridin-2-ylpyridin-4-amine?
The InChIKey is BCXJHYQSZPCVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2FN3/c1-26(2,3)16-10-12-17(13-11-16)31-22-15-21(20-9-4-5-14-30-20)32-25(28)24(22)23-18(27)7-6-8-19(23)29/h4-9,14-17H,10-13H2,1-3H3,(H,31,32).
What are the key properties of N-(4-tert-butylcyclohexyl)-2-chloro-3-(2-chloro-6-fluorophenyl)-6-pyridin-2-ylpyridin-4-amine?
N-(4-tert-butylcyclohexyl)-2-chloro-3-(2-chloro-6-fluorophenyl)-6-pyridin-2-ylpyridin-4-amine has a molecular weight of 472.44 g/mol, XLogP of 8.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylcyclohexyl)-2-chloro-3-(2-chloro-6-fluorophenyl)-6-pyridin-2-ylpyridin-4-amine is sourced from PubChem (CID 59007786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).