4-[1-[(6-bromo-3-pyridinyl)methylamino]ethenyl]-1-(4-fluorophenyl)indazole-6-carbonitrile

C22H15BrFN5 — CID 143887690

IUPAC4-[1-[(6-bromo-3-pyridinyl)methylamino]ethenyl]-1-(4-fluorophenyl)indazole-6-carbonitrile
SMILESC=C(NCc1ccc(Br)nc1)c1cc(C#N)cc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C22H15BrFN5/c1-14(26-11-15-2-7-22(23)27-12-15)19-8-16(10-25)9-21-20(19)13-28-29(21)18-5-3-17(24)4-6-18/h2-9,12-13,26H,1,11H2
InChIKeyFIQKHTAXSYZQBN-UHFFFAOYSA-N
MW448.30 g/mol
LogP4.95
Rot. Bonds5

About 4-[1-[(6-bromo-3-pyridinyl)methylamino]ethenyl]-1-(4-fluorophenyl)indazole-6-carbonitrile

4-[1-[(6-bromo-3-pyridinyl)methylamino]ethenyl]-1-(4-fluorophenyl)indazole-6-carbonitrile (PubChem CID 143887690) has the molecular formula C22H15BrFN5 and a molecular weight of 448.30 g/mol. Its IUPAC name is 4-[1-[(6-bromo-3-pyridinyl)methylamino]ethenyl]-1-(4-fluorophenyl)indazole-6-carbonitrile.

Molecular Properties

Compound Name4-[1-[(6-bromo-3-pyridinyl)methylamino]ethenyl]-1-(4-fluorophenyl)indazole-6-carbonitrile
PubChem CID143887690
Molecular FormulaC22H15BrFN5
Molecular Weight448.30 g/mol
Exact Mass447.05
IUPAC Name4-[1-[(6-bromo-3-pyridinyl)methylamino]ethenyl]-1-(4-fluorophenyl)indazole-6-carbonitrile
SMILESC=C(NCc1ccc(Br)nc1)c1cc(C#N)cc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C22H15BrFN5/c1-14(26-11-15-2-7-22(23)27-12-15)19-8-16(10-25)9-21-20(19)13-28-29(21)18-5-3-17(24)4-6-18/h2-9,12-13,26H,1,11H2
InChIKeyFIQKHTAXSYZQBN-UHFFFAOYSA-N
XLogP4.95
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.30
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-fluorophenyl)indazol-4-yl]-N-[(6-methyl-3-pyridinyl)methyl]ethenamine;formaldehyde
CID 143887583
6-bromo-1-(4-fluorophenyl)-4-(1-methoxyethenyl)indazole
CID 143887624
4-[[1-[1-(4-fluorophenyl)indazol-4-yl]ethenylamino]methyl]-1H-pyridin-2-one
CID 143887698
N-[(6-ethynyl-3-pyridinyl)methyl]-1-(4-fluorophenyl)indazole-4-carboxamide
CID 58138813
1-(4-fluorophenyl)-N-[(6-methyl-3-pyridinyl)methyl]indazole-4-carboxamide
CID 143887681
N-[(5-bromo-3-pyridinyl)methyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide
CID 45138157
6-bromo-N-[(1S)-1-(6-bromo-3-pyridinyl)propyl]-1-(4-fluorophenyl)indazole-4-carboxamide;6-cyano-1-(4-fluorophenyl)-N-[[4-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]phenyl]methyl]indazole-4-carboxamide;6-cyano-1-(4-fluorophenyl)-N-[[4-[(1-methylpiperidin-4-yl)sulfamoyl]phenyl]methyl]indazole-4-carboxamide;1-(4-fluorophenyl)-N-[1-(6-methylsulfonyl-3-pyridinyl)butyl]indazole-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)propyl]indazole-4-carboxamide
CID 158756682
1-(4-fluorophenyl)-N-[[2-(2-oxopropylamino)pyrimidin-5-yl]methyl]pyrazolo[5,4-c]pyridine-4-carboxamide
CID 67308536
1-(4-fluorophenyl)-6-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]indazole-4-carboxamide
CID 58138794
N-[1-(6-bromo-3-pyridinyl)ethyl]-1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carboxamide
CID 59278185
4-hydroxy-1-phenylindazole-6-carbonitrile
CID 151204276
1-(4-fluorophenyl)-N-[[4-(methylsulfamoyl)phenyl]methyl]-6-methylsulfonylindazole-4-carboxamide
CID 58138778

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(6-bromo-3-pyridinyl)methylamino]ethenyl]-1-(4-fluorophenyl)indazole-6-carbonitrile?
The IUPAC name of 4-[1-[(6-bromo-3-pyridinyl)methylamino]ethenyl]-1-(4-fluorophenyl)indazole-6-carbonitrile (CID 143887690) is 4-[1-[(6-bromo-3-pyridinyl)methylamino]ethenyl]-1-(4-fluorophenyl)indazole-6-carbonitrile.
What is the SMILES notation for 4-[1-[(6-bromo-3-pyridinyl)methylamino]ethenyl]-1-(4-fluorophenyl)indazole-6-carbonitrile?
The canonical SMILES for 4-[1-[(6-bromo-3-pyridinyl)methylamino]ethenyl]-1-(4-fluorophenyl)indazole-6-carbonitrile is C=C(NCc1ccc(Br)nc1)c1cc(C#N)cc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of 4-[1-[(6-bromo-3-pyridinyl)methylamino]ethenyl]-1-(4-fluorophenyl)indazole-6-carbonitrile?
The InChIKey is FIQKHTAXSYZQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrFN5/c1-14(26-11-15-2-7-22(23)27-12-15)19-8-16(10-25)9-21-20(19)13-28-29(21)18-5-3-17(24)4-6-18/h2-9,12-13,26H,1,11H2.
What are the key properties of 4-[1-[(6-bromo-3-pyridinyl)methylamino]ethenyl]-1-(4-fluorophenyl)indazole-6-carbonitrile?
4-[1-[(6-bromo-3-pyridinyl)methylamino]ethenyl]-1-(4-fluorophenyl)indazole-6-carbonitrile has a molecular weight of 448.30 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(6-bromo-3-pyridinyl)methylamino]ethenyl]-1-(4-fluorophenyl)indazole-6-carbonitrile is sourced from PubChem (CID 143887690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).