5-bromo-2-nitropyridine;2-chloro-4-[(E)-2-ethoxyethenyl]-6-methylpyrimidine;3-(2-chloro-6-methylpyrimidin-4-yl)-6-(3,3-difluoroazetidin-1-yl)imidazo[1,2-a]pyridine;3,3-difluoroazetidine;5-(3,3-difluoroazetidin-1-yl)-2-nitropyridine;5-(3,3-difluoroazetidin-1-yl)pyridin-2-amine;methane;methanol

C52H63BrCl2F8N16O6 — CID 160875063

IUPAC5-bromo-2-nitropyridine;2-chloro-4-[(E)-2-ethoxyethenyl]-6-methylpyrimidine;3-(2-chloro-6-methylpyrimidin-4-yl)-6-(3,3-difluoroazetidin-1-yl)imidazo[1,2-a]pyridine;3,3-difluoroazetidine;5-(3,3-difluoroazetidin-1-yl)-2-nitropyridine;5-(3,3-difluoroazetidin-1-yl)pyridin-2-amine;methane;methanol
SMILESC.C.C.CCO/C=C/c1cc(C)nc(Cl)n1.CO.Cc1cc(-c2cnc3ccc(N4CC(F)(F)C4)cn23)nc(Cl)n1.FC1(F)CNC1.Nc1ccc(N2CC(F)(F)C2)cn1.O=[N+]([O-])c1ccc(Br)cn1.O=[N+]([O-])c1ccc(N2CC(F)(F)C2)cn1
InChIInChI=1S/C15H12ClF2N5.C9H11ClN2O.C8H7F2N3O2.C8H9F2N3.C5H3BrN2O2.C3H5F2N.CH4O.3CH4/c1-9-4-11(21-14(16)20-9)12-5-19-13-3-2-10(6-23(12)13)22-7-15(17,18)8-22;1-3-13-5-4-8-6-7(2)11-9(10)12-8;9-8(10)4-12(5-8)6-1-2-7(11-3-6)13(14)15;9-8(10)4-13(5-8)6-1-2-7(11)12-3-6;6-4-1-2-5(7-3-4)8(9)10;4-3(5)1-6-2-3;1-2;;;/h2-6H,7-8H2,1H3;4-6H,3H2,1-2H3;1-3H,4-5H2;1-3H,4-5H2,(H2,11,12);1-3H;6H,1-2H2;2H,1H3;3*1H4/b;5-4+;;;;;;;;
InChIKeySMGYXIUANNACJI-KBKAYWFPSA-N
MW1310.98 g/mol
LogP11.71
Rot. Bonds9

About 5-bromo-2-nitropyridine;2-chloro-4-[(E)-2-ethoxyethenyl]-6-methylpyrimidine;3-(2-chloro-6-methylpyrimidin-4-yl)-6-(3,3-difluoroazetidin-1-yl)imidazo[1,2-a]pyridine;3,3-difluoroazetidine;5-(3,3-difluoroazetidin-1-yl)-2-nitropyridine;5-(3,3-difluoroazetidin-1-yl)pyridin-2-amine;methane;methanol

5-bromo-2-nitropyridine;2-chloro-4-[(E)-2-ethoxyethenyl]-6-methylpyrimidine;3-(2-chloro-6-methylpyrimidin-4-yl)-6-(3,3-difluoroazetidin-1-yl)imidazo[1,2-a]pyridine;3,3-difluoroazetidine;5-(3,3-difluoroazetidin-1-yl)-2-nitropyridine;5-(3,3-difluoroazetidin-1-yl)pyridin-2-amine;methane;methanol (PubChem CID 160875063) has the molecular formula C52H63BrCl2F8N16O6 and a molecular weight of 1310.98 g/mol. Its IUPAC name is 5-bromo-2-nitropyridine;2-chloro-4-[(E)-2-ethoxyethenyl]-6-methylpyrimidine;3-(2-chloro-6-methylpyrimidin-4-yl)-6-(3,3-difluoroazetidin-1-yl)imidazo[1,2-a]pyridine;3,3-difluoroazetidine;5-(3,3-difluoroazetidin-1-yl)-2-nitropyridine;5-(3,3-difluoroazetidin-1-yl)pyridin-2-amine;methane;methanol.

Molecular Properties

Compound Name5-bromo-2-nitropyridine;2-chloro-4-[(E)-2-ethoxyethenyl]-6-methylpyrimidine;3-(2-chloro-6-methylpyrimidin-4-yl)-6-(3,3-difluoroazetidin-1-yl)imidazo[1,2-a]pyridine;3,3-difluoroazetidine;5-(3,3-difluoroazetidin-1-yl)-2-nitropyridine;5-(3,3-difluoroazetidin-1-yl)pyridin-2-amine;methane;methanol
PubChem CID160875063
Molecular FormulaC52H63BrCl2F8N16O6
Molecular Weight1310.98 g/mol
Exact Mass1308.35
IUPAC Name5-bromo-2-nitropyridine;2-chloro-4-[(E)-2-ethoxyethenyl]-6-methylpyrimidine;3-(2-chloro-6-methylpyrimidin-4-yl)-6-(3,3-difluoroazetidin-1-yl)imidazo[1,2-a]pyridine;3,3-difluoroazetidine;5-(3,3-difluoroazetidin-1-yl)-2-nitropyridine;5-(3,3-difluoroazetidin-1-yl)pyridin-2-amine;methane;methanol
SMILESC.C.C.CCO/C=C/c1cc(C)nc(Cl)n1.CO.Cc1cc(-c2cnc3ccc(N4CC(F)(F)C4)cn23)nc(Cl)n1.FC1(F)CNC1.Nc1ccc(N2CC(F)(F)C2)cn1.O=[N+]([O-])c1ccc(Br)cn1.O=[N+]([O-])c1ccc(N2CC(F)(F)C2)cn1
InChIInChI=1S/C15H12ClF2N5.C9H11ClN2O.C8H7F2N3O2.C8H9F2N3.C5H3BrN2O2.C3H5F2N.CH4O.3CH4/c1-9-4-11(21-14(16)20-9)12-5-19-13-3-2-10(6-23(12)13)22-7-15(17,18)8-22;1-3-13-5-4-8-6-7(2)11-9(10)12-8;9-8(10)4-12(5-8)6-1-2-7(11-3-6)13(14)15;9-8(10)4-13(5-8)6-1-2-7(11)12-3-6;6-4-1-2-5(7-3-4)8(9)10;4-3(5)1-6-2-3;1-2;;;/h2-6H,7-8H2,1H3;4-6H,3H2,1-2H3;1-3H,4-5H2;1-3H,4-5H2,(H2,11,12);1-3H;6H,1-2H2;2H,1H3;3*1H4/b;5-4+;;;;;;;;
InChIKeySMGYXIUANNACJI-KBKAYWFPSA-N
XLogP11.71
TPSA271.04 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001310.98
LogP ≤ 511.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-nitropyridine;2-chloro-4-[(E)-2-ethoxyethenyl]-6-methylpyrimidine;3-(2-chloro-6-methylpyrimidin-4-yl)-6-(3,3-difluoroazetidin-1-yl)imidazo[1,2-a]pyridine;3,3-difluoroazetidine;5-(3,3-difluoroazetidin-1-yl)-2-nitropyridine;5-(3,3-difluoroazetidin-1-yl)pyridin-2-amine;methane;methanol?
The IUPAC name of 5-bromo-2-nitropyridine;2-chloro-4-[(E)-2-ethoxyethenyl]-6-methylpyrimidine;3-(2-chloro-6-methylpyrimidin-4-yl)-6-(3,3-difluoroazetidin-1-yl)imidazo[1,2-a]pyridine;3,3-difluoroazetidine;5-(3,3-difluoroazetidin-1-yl)-2-nitropyridine;5-(3,3-difluoroazetidin-1-yl)pyridin-2-amine;methane;methanol (CID 160875063) is 5-bromo-2-nitropyridine;2-chloro-4-[(E)-2-ethoxyethenyl]-6-methylpyrimidine;3-(2-chloro-6-methylpyrimidin-4-yl)-6-(3,3-difluoroazetidin-1-yl)imidazo[1,2-a]pyridine;3,3-difluoroazetidine;5-(3,3-difluoroazetidin-1-yl)-2-nitropyridine;5-(3,3-difluoroazetidin-1-yl)pyridin-2-amine;methane;methanol.
What is the SMILES notation for 5-bromo-2-nitropyridine;2-chloro-4-[(E)-2-ethoxyethenyl]-6-methylpyrimidine;3-(2-chloro-6-methylpyrimidin-4-yl)-6-(3,3-difluoroazetidin-1-yl)imidazo[1,2-a]pyridine;3,3-difluoroazetidine;5-(3,3-difluoroazetidin-1-yl)-2-nitropyridine;5-(3,3-difluoroazetidin-1-yl)pyridin-2-amine;methane;methanol?
The canonical SMILES for 5-bromo-2-nitropyridine;2-chloro-4-[(E)-2-ethoxyethenyl]-6-methylpyrimidine;3-(2-chloro-6-methylpyrimidin-4-yl)-6-(3,3-difluoroazetidin-1-yl)imidazo[1,2-a]pyridine;3,3-difluoroazetidine;5-(3,3-difluoroazetidin-1-yl)-2-nitropyridine;5-(3,3-difluoroazetidin-1-yl)pyridin-2-amine;methane;methanol is C.C.C.CCO/C=C/c1cc(C)nc(Cl)n1.CO.Cc1cc(-c2cnc3ccc(N4CC(F)(F)C4)cn23)nc(Cl)n1.FC1(F)CNC1.Nc1ccc(N2CC(F)(F)C2)cn1.O=[N+]([O-])c1ccc(Br)cn1.O=[N+]([O-])c1ccc(N2CC(F)(F)C2)cn1.
What is the InChIKey of 5-bromo-2-nitropyridine;2-chloro-4-[(E)-2-ethoxyethenyl]-6-methylpyrimidine;3-(2-chloro-6-methylpyrimidin-4-yl)-6-(3,3-difluoroazetidin-1-yl)imidazo[1,2-a]pyridine;3,3-difluoroazetidine;5-(3,3-difluoroazetidin-1-yl)-2-nitropyridine;5-(3,3-difluoroazetidin-1-yl)pyridin-2-amine;methane;methanol?
The InChIKey is SMGYXIUANNACJI-KBKAYWFPSA-N. The full InChI is InChI=1S/C15H12ClF2N5.C9H11ClN2O.C8H7F2N3O2.C8H9F2N3.C5H3BrN2O2.C3H5F2N.CH4O.3CH4/c1-9-4-11(21-14(16)20-9)12-5-19-13-3-2-10(6-23(12)13)22-7-15(17,18)8-22;1-3-13-5-4-8-6-7(2)11-9(10)12-8;9-8(10)4-12(5-8)6-1-2-7(11-3-6)13(14)15;9-8(10)4-13(5-8)6-1-2-7(11)12-3-6;6-4-1-2-5(7-3-4)8(9)10;4-3(5)1-6-2-3;1-2;;;/h2-6H,7-8H2,1H3;4-6H,3H2,1-2H3;1-3H,4-5H2;1-3H,4-5H2,(H2,11,12);1-3H;6H,1-2H2;2H,1H3;3*1H4/b;5-4+;;;;;;;;.
What are the key properties of 5-bromo-2-nitropyridine;2-chloro-4-[(E)-2-ethoxyethenyl]-6-methylpyrimidine;3-(2-chloro-6-methylpyrimidin-4-yl)-6-(3,3-difluoroazetidin-1-yl)imidazo[1,2-a]pyridine;3,3-difluoroazetidine;5-(3,3-difluoroazetidin-1-yl)-2-nitropyridine;5-(3,3-difluoroazetidin-1-yl)pyridin-2-amine;methane;methanol?
5-bromo-2-nitropyridine;2-chloro-4-[(E)-2-ethoxyethenyl]-6-methylpyrimidine;3-(2-chloro-6-methylpyrimidin-4-yl)-6-(3,3-difluoroazetidin-1-yl)imidazo[1,2-a]pyridine;3,3-difluoroazetidine;5-(3,3-difluoroazetidin-1-yl)-2-nitropyridine;5-(3,3-difluoroazetidin-1-yl)pyridin-2-amine;methane;methanol has a molecular weight of 1310.98 g/mol, XLogP of 11.71, 9 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-nitropyridine;2-chloro-4-[(E)-2-ethoxyethenyl]-6-methylpyrimidine;3-(2-chloro-6-methylpyrimidin-4-yl)-6-(3,3-difluoroazetidin-1-yl)imidazo[1,2-a]pyridine;3,3-difluoroazetidine;5-(3,3-difluoroazetidin-1-yl)-2-nitropyridine;5-(3,3-difluoroazetidin-1-yl)pyridin-2-amine;methane;methanol is sourced from PubChem (CID 160875063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).