6-amino-4-[3-(6-fluoro-2-pyridinyl)phenyl]-5-isocyano-2-piperidin-1-ylpyridine-3-carbonitrile

C23H19FN6 — CID 177102073

IUPAC6-amino-4-[3-(6-fluoro-2-pyridinyl)phenyl]-5-isocyano-2-piperidin-1-ylpyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(N)nc(N2CCCCC2)c(C#N)c1-c1cccc(-c2cccc(F)n2)c1
InChIInChI=1S/C23H19FN6/c1-27-21-20(16-8-5-7-15(13-16)18-9-6-10-19(24)28-18)17(14-25)23(29-22(21)26)30-11-3-2-4-12-30/h5-10,13H,2-4,11-12H2,(H2,26,29)
InChIKeySAICPAARBAOLOX-UHFFFAOYSA-N
MW398.45 g/mol
LogP4.94
Rot. Bonds3

About 6-amino-4-[3-(6-fluoro-2-pyridinyl)phenyl]-5-isocyano-2-piperidin-1-ylpyridine-3-carbonitrile

6-amino-4-[3-(6-fluoro-2-pyridinyl)phenyl]-5-isocyano-2-piperidin-1-ylpyridine-3-carbonitrile (PubChem CID 177102073) has the molecular formula C23H19FN6 and a molecular weight of 398.45 g/mol. Its IUPAC name is 6-amino-4-[3-(6-fluoro-2-pyridinyl)phenyl]-5-isocyano-2-piperidin-1-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-amino-4-[3-(6-fluoro-2-pyridinyl)phenyl]-5-isocyano-2-piperidin-1-ylpyridine-3-carbonitrile
PubChem CID177102073
Molecular FormulaC23H19FN6
Molecular Weight398.45 g/mol
Exact Mass398.17
IUPAC Name6-amino-4-[3-(6-fluoro-2-pyridinyl)phenyl]-5-isocyano-2-piperidin-1-ylpyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(N)nc(N2CCCCC2)c(C#N)c1-c1cccc(-c2cccc(F)n2)c1
InChIInChI=1S/C23H19FN6/c1-27-21-20(16-8-5-7-15(13-16)18-9-6-10-19(24)28-18)17(14-25)23(29-22(21)26)30-11-3-2-4-12-30/h5-10,13H,2-4,11-12H2,(H2,26,29)
InChIKeySAICPAARBAOLOX-UHFFFAOYSA-N
XLogP4.94
TPSA83.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[3-(4-fluoro-2-pyridinyl)phenyl]-6-piperidin-1-ylpyridine-3,5-dicarbonitrile
CID 170319393
2-amino-4-(5-bromo-2-fluorophenyl)-6-piperidin-1-ylpyridine-3,5-dicarbonitrile
CID 170319407
6-amino-2-(2-hydroxyethoxy)-5-isocyano-4-(3-phenylphenyl)pyridine-3-carbonitrile
CID 177102078
4,6-diphenyl-2-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 11099418
5-amino-2,4-bis(4-methoxyphenyl)-7-pyrrolidin-1-yl-1,6-naphthyridine-8-carbonitrile
CID 101177675
5,6-diphenyl-3-piperidin-1-ylpyridazine-4-carbonitrile
CID 6403511
3-(azepan-1-yl)-2-isocyanobenzonitrile
CID 123514426
2-amino-4-fluoro-5-isocyano-3,6-diphenylbenzonitrile
CID 172519636
2-amino-4-[(Z)-1-cyano-2-(3-nitrophenyl)ethenyl]-6-piperidin-1-ylpyridine-3,5-dicarbonitrile
CID 6217479
6-amino-2-[(1-hydroxypyridin-1-ium-3-yl)methylsulfanyl]-5-isocyano-4-piperidin-1-ylpyridine-3-carbonitrile
CID 59239882
4-amino-6-piperidin-1-ylpyrimidine-5-carbonitrile
CID 90436574
5-amino-1-(2-fluorophenyl)-3-piperidin-1-ylpyrazole-4-carbonitrile
CID 102795510

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[3-(6-fluoro-2-pyridinyl)phenyl]-5-isocyano-2-piperidin-1-ylpyridine-3-carbonitrile?
The IUPAC name of 6-amino-4-[3-(6-fluoro-2-pyridinyl)phenyl]-5-isocyano-2-piperidin-1-ylpyridine-3-carbonitrile (CID 177102073) is 6-amino-4-[3-(6-fluoro-2-pyridinyl)phenyl]-5-isocyano-2-piperidin-1-ylpyridine-3-carbonitrile.
What is the SMILES notation for 6-amino-4-[3-(6-fluoro-2-pyridinyl)phenyl]-5-isocyano-2-piperidin-1-ylpyridine-3-carbonitrile?
The canonical SMILES for 6-amino-4-[3-(6-fluoro-2-pyridinyl)phenyl]-5-isocyano-2-piperidin-1-ylpyridine-3-carbonitrile is [C-]#[N+]c1c(N)nc(N2CCCCC2)c(C#N)c1-c1cccc(-c2cccc(F)n2)c1.
What is the InChIKey of 6-amino-4-[3-(6-fluoro-2-pyridinyl)phenyl]-5-isocyano-2-piperidin-1-ylpyridine-3-carbonitrile?
The InChIKey is SAICPAARBAOLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6/c1-27-21-20(16-8-5-7-15(13-16)18-9-6-10-19(24)28-18)17(14-25)23(29-22(21)26)30-11-3-2-4-12-30/h5-10,13H,2-4,11-12H2,(H2,26,29).
What are the key properties of 6-amino-4-[3-(6-fluoro-2-pyridinyl)phenyl]-5-isocyano-2-piperidin-1-ylpyridine-3-carbonitrile?
6-amino-4-[3-(6-fluoro-2-pyridinyl)phenyl]-5-isocyano-2-piperidin-1-ylpyridine-3-carbonitrile has a molecular weight of 398.45 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[3-(6-fluoro-2-pyridinyl)phenyl]-5-isocyano-2-piperidin-1-ylpyridine-3-carbonitrile is sourced from PubChem (CID 177102073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).