5-bromo-3-fluoro-2-nitropyridine;5-[[4-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[4-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile

C46H37Br2F3N12O6S2 — CID 164952532

IUPAC5-bromo-3-fluoro-2-nitropyridine;5-[[4-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[4-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
SMILESCc1nc(-c2ccc(F)cc2[C@@H](C)O)c(Cc2cc(C#N)nn2C)s1.Cc1nc(-c2ccc(F)cc2[C@@H](C)Oc2cc(Br)cnc2[N+](=O)[O-])c(Cc2cc(C#N)nn2C)s1.O=[N+]([O-])c1ncc(Br)cc1F
InChIInChI=1S/C23H18BrFN6O3S.C18H17FN4OS.C5H2BrFN2O2/c1-12(34-20-6-14(24)11-27-23(20)31(32)33)19-7-15(25)4-5-18(19)22-21(35-13(2)28-22)9-17-8-16(10-26)29-30(17)3;1-10(24)16-6-12(19)4-5-15(16)18-17(25-11(2)21-18)8-14-7-13(9-20)22-23(14)3;6-3-1-4(7)5(8-2-3)9(10)11/h4-8,11-12H,9H2,1-3H3;4-7,10,24H,8H2,1-3H3;1-2H/t12-;10-;/m11./s1
InChIKeyASTCHFLXSGNSMC-HQLSWJFNSA-N
MW1134.82 g/mol
LogP11.06
Rot. Bonds12

About 5-bromo-3-fluoro-2-nitropyridine;5-[[4-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[4-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile

5-bromo-3-fluoro-2-nitropyridine;5-[[4-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[4-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile (PubChem CID 164952532) has the molecular formula C46H37Br2F3N12O6S2 and a molecular weight of 1134.82 g/mol. Its IUPAC name is 5-bromo-3-fluoro-2-nitropyridine;5-[[4-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[4-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-bromo-3-fluoro-2-nitropyridine;5-[[4-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[4-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
PubChem CID164952532
Molecular FormulaC46H37Br2F3N12O6S2
Molecular Weight1134.82 g/mol
Exact Mass1132.07
IUPAC Name5-bromo-3-fluoro-2-nitropyridine;5-[[4-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[4-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
SMILESCc1nc(-c2ccc(F)cc2[C@@H](C)O)c(Cc2cc(C#N)nn2C)s1.Cc1nc(-c2ccc(F)cc2[C@@H](C)Oc2cc(Br)cnc2[N+](=O)[O-])c(Cc2cc(C#N)nn2C)s1.O=[N+]([O-])c1ncc(Br)cc1F
InChIInChI=1S/C23H18BrFN6O3S.C18H17FN4OS.C5H2BrFN2O2/c1-12(34-20-6-14(24)11-27-23(20)31(32)33)19-7-15(25)4-5-18(19)22-21(35-13(2)28-22)9-17-8-16(10-26)29-30(17)3;1-10(24)16-6-12(19)4-5-15(16)18-17(25-11(2)21-18)8-14-7-13(9-20)22-23(14)3;6-3-1-4(7)5(8-2-3)9(10)11/h4-8,11-12H,9H2,1-3H3;4-7,10,24H,8H2,1-3H3;1-2H/t12-;10-;/m11./s1
InChIKeyASTCHFLXSGNSMC-HQLSWJFNSA-N
XLogP11.06
TPSA250.52 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001134.82
LogP ≤ 511.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 5-bromo-3-fluoro-2-nitropyridine;5-[[4-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[4-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile with MolForge

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Related Compounds

5-bromo-3-fluoro-2-nitropyridine;1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile;1-[[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile
CID 164974896
5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile;5-bromo-3-fluoro-2-nitropyridine
CID 165054301
1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile
CID 164718944
1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]pyrazole-4-carbonitrile
CID 166559877
5-[[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
CID 164718763
5-bromo-3-[(1R)-1-[2-[4-[1-(3-chloro-1-ethylpyrazol-4-yl)-2,2-difluoroethenyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
CID 178128918
5-[[3-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,2-thiazol-4-yl]methyl]-1-methylpyrazole-3-carbonitrile
CID 164718976
3-[[2-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-5-carbonitrile
CID 164719207
5-bromo-3-fluoro-2-nitropyridine;1-(cyclopropylmethyl)-4-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonitrile
CID 165060950
5-[1-[3-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]ethenyl]-1-methylpyrazole-3-carbonitrile
CID 178128933
2-[[5-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 170973414
5-bromo-3-[(1R)-1-[5-fluoro-2-[2-methyl-5-[[1-(oxetan-3-yl)pyrazol-4-yl]methyl]triazol-4-yl]phenyl]ethoxy]-2-nitropyridine
CID 166560228

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-fluoro-2-nitropyridine;5-[[4-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[4-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 5-bromo-3-fluoro-2-nitropyridine;5-[[4-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[4-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile (CID 164952532) is 5-bromo-3-fluoro-2-nitropyridine;5-[[4-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[4-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-bromo-3-fluoro-2-nitropyridine;5-[[4-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[4-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 5-bromo-3-fluoro-2-nitropyridine;5-[[4-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[4-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile is Cc1nc(-c2ccc(F)cc2[C@@H](C)O)c(Cc2cc(C#N)nn2C)s1.Cc1nc(-c2ccc(F)cc2[C@@H](C)Oc2cc(Br)cnc2[N+](=O)[O-])c(Cc2cc(C#N)nn2C)s1.O=[N+]([O-])c1ncc(Br)cc1F.
What is the InChIKey of 5-bromo-3-fluoro-2-nitropyridine;5-[[4-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[4-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The InChIKey is ASTCHFLXSGNSMC-HQLSWJFNSA-N. The full InChI is InChI=1S/C23H18BrFN6O3S.C18H17FN4OS.C5H2BrFN2O2/c1-12(34-20-6-14(24)11-27-23(20)31(32)33)19-7-15(25)4-5-18(19)22-21(35-13(2)28-22)9-17-8-16(10-26)29-30(17)3;1-10(24)16-6-12(19)4-5-15(16)18-17(25-11(2)21-18)8-14-7-13(9-20)22-23(14)3;6-3-1-4(7)5(8-2-3)9(10)11/h4-8,11-12H,9H2,1-3H3;4-7,10,24H,8H2,1-3H3;1-2H/t12-;10-;/m11./s1.
What are the key properties of 5-bromo-3-fluoro-2-nitropyridine;5-[[4-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[4-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
5-bromo-3-fluoro-2-nitropyridine;5-[[4-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[4-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile has a molecular weight of 1134.82 g/mol, XLogP of 11.06, 12 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-fluoro-2-nitropyridine;5-[[4-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[4-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 164952532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).