tert-butyl 2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylic acid;methane;2,2,2-trifluoroacetic acid

C51H73Br2F3N6O8 — CID 160839388

IUPACtert-butyl 2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylic acid;methane;2,2,2-trifluoroacetic acid
SMILESC.CC(C)(C)OC(=O)c1cc(Br)nc(Br)c1.CC(C)(C)OC(=O)c1cc(CC2CCC2)nc(NC2CCC2)c1.NC1CCC1.O=C(O)C(F)(F)F.O=C(O)c1cc(CC2CCC2)nc(NC2CCC2)c1
InChIInChI=1S/C19H28N2O2.C15H20N2O2.C10H11Br2NO2.C4H9N.C2HF3O2.CH4/c1-19(2,3)23-18(22)14-11-16(10-13-6-4-7-13)21-17(12-14)20-15-8-5-9-15;18-15(19)11-8-13(7-10-3-1-4-10)17-14(9-11)16-12-5-2-6-12;1-10(2,3)15-9(14)6-4-7(11)13-8(12)5-6;5-4-2-1-3-4;3-2(4,5)1(6)7;/h11-13,15H,4-10H2,1-3H3,(H,20,21);8-10,12H,1-7H2,(H,16,17)(H,18,19);4-5H,1-3H3;4H,1-3,5H2;(H,6,7);1H4
InChIKeyDBCCCUMNAICKLR-UHFFFAOYSA-N
MW1114.98 g/mol
LogP12.76
Rot. Bonds11

About tert-butyl 2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylic acid;methane;2,2,2-trifluoroacetic acid

tert-butyl 2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylic acid;methane;2,2,2-trifluoroacetic acid (PubChem CID 160839388) has the molecular formula C51H73Br2F3N6O8 and a molecular weight of 1114.98 g/mol. Its IUPAC name is tert-butyl 2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylic acid;methane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylic acid;methane;2,2,2-trifluoroacetic acid
PubChem CID160839388
Molecular FormulaC51H73Br2F3N6O8
Molecular Weight1114.98 g/mol
Exact Mass1112.38
IUPAC Nametert-butyl 2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylic acid;methane;2,2,2-trifluoroacetic acid
SMILESC.CC(C)(C)OC(=O)c1cc(Br)nc(Br)c1.CC(C)(C)OC(=O)c1cc(CC2CCC2)nc(NC2CCC2)c1.NC1CCC1.O=C(O)C(F)(F)F.O=C(O)c1cc(CC2CCC2)nc(NC2CCC2)c1
InChIInChI=1S/C19H28N2O2.C15H20N2O2.C10H11Br2NO2.C4H9N.C2HF3O2.CH4/c1-19(2,3)23-18(22)14-11-16(10-13-6-4-7-13)21-17(12-14)20-15-8-5-9-15;18-15(19)11-8-13(7-10-3-1-4-10)17-14(9-11)16-12-5-2-6-12;1-10(2,3)15-9(14)6-4-7(11)13-8(12)5-6;5-4-2-1-3-4;3-2(4,5)1(6)7;/h11-13,15H,4-10H2,1-3H3,(H,20,21);8-10,12H,1-7H2,(H,16,17)(H,18,19);4-5H,1-3H3;4H,1-3,5H2;(H,6,7);1H4
InChIKeyDBCCCUMNAICKLR-UHFFFAOYSA-N
XLogP12.76
TPSA215.95 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.98
LogP ≤ 512.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylic acid;methane;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylic acid;methane;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylic acid;methane;2,2,2-trifluoroacetic acid (CID 160839388) is tert-butyl 2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylic acid;methane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylic acid;methane;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylic acid;methane;2,2,2-trifluoroacetic acid is C.CC(C)(C)OC(=O)c1cc(Br)nc(Br)c1.CC(C)(C)OC(=O)c1cc(CC2CCC2)nc(NC2CCC2)c1.NC1CCC1.O=C(O)C(F)(F)F.O=C(O)c1cc(CC2CCC2)nc(NC2CCC2)c1.
What is the InChIKey of tert-butyl 2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylic acid;methane;2,2,2-trifluoroacetic acid?
The InChIKey is DBCCCUMNAICKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2.C15H20N2O2.C10H11Br2NO2.C4H9N.C2HF3O2.CH4/c1-19(2,3)23-18(22)14-11-16(10-13-6-4-7-13)21-17(12-14)20-15-8-5-9-15;18-15(19)11-8-13(7-10-3-1-4-10)17-14(9-11)16-12-5-2-6-12;1-10(2,3)15-9(14)6-4-7(11)13-8(12)5-6;5-4-2-1-3-4;3-2(4,5)1(6)7;/h11-13,15H,4-10H2,1-3H3,(H,20,21);8-10,12H,1-7H2,(H,16,17)(H,18,19);4-5H,1-3H3;4H,1-3,5H2;(H,6,7);1H4.
What are the key properties of tert-butyl 2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylic acid;methane;2,2,2-trifluoroacetic acid?
tert-butyl 2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylic acid;methane;2,2,2-trifluoroacetic acid has a molecular weight of 1114.98 g/mol, XLogP of 12.76, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylic acid;methane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160839388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).