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

C24H20FN5 — CID 177102071

IUPAC6-amino-4-[3-(3-fluorophenyl)phenyl]-5-isocyano-2-piperidin-1-ylpyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(N)nc(N2CCCCC2)c(C#N)c1-c1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C24H20FN5/c1-28-22-21(18-9-5-7-16(13-18)17-8-6-10-19(25)14-17)20(15-26)24(29-23(22)27)30-11-3-2-4-12-30/h5-10,13-14H,2-4,11-12H2,(H2,27,29)
InChIKeyCSYXZLSCWLVZML-UHFFFAOYSA-N
MW397.46 g/mol
LogP5.55
Rot. Bonds3

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

6-amino-4-[3-(3-fluorophenyl)phenyl]-5-isocyano-2-piperidin-1-ylpyridine-3-carbonitrile (PubChem CID 177102071) has the molecular formula C24H20FN5 and a molecular weight of 397.46 g/mol. Its IUPAC name is 6-amino-4-[3-(3-fluorophenyl)phenyl]-5-isocyano-2-piperidin-1-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-amino-4-[3-(3-fluorophenyl)phenyl]-5-isocyano-2-piperidin-1-ylpyridine-3-carbonitrile
PubChem CID177102071
Molecular FormulaC24H20FN5
Molecular Weight397.46 g/mol
Exact Mass397.17
IUPAC Name6-amino-4-[3-(3-fluorophenyl)phenyl]-5-isocyano-2-piperidin-1-ylpyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(N)nc(N2CCCCC2)c(C#N)c1-c1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C24H20FN5/c1-28-22-21(18-9-5-7-16(13-18)17-8-6-10-19(25)14-17)20(15-26)24(29-23(22)27)30-11-3-2-4-12-30/h5-10,13-14H,2-4,11-12H2,(H2,27,29)
InChIKeyCSYXZLSCWLVZML-UHFFFAOYSA-N
XLogP5.55
TPSA70.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.46
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-Fluorophenyl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
CID 947920
2-{4-[4-(2-Fluorophenyl)piperazin-1-yl]butyl}amino-4-phenylpyridine
CID 11567620
N-(4-(4-(2-fluorophenyl)piperazin-1-yl)butyl)-5-phenylpyridin-2-amine
CID 11668565
3-(2-aminoethylamino)-7-benzyl-1-(benzylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
CID 657445
2-Amino-4-(cyanomethyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile
CID 4070028
2-Amino-6-[3-(1-benzylpiperidin-4-yl)propylamino]-4-phenylpyridine-3,5-dicarbonitrile
CID 70684889
2-Amino-6-[4-(1-benzylpiperidin-4-yl)butylamino]-4-phenylpyridine-3,5-dicarbonitrile
CID 70693341
2-Amino-6-[2-(1-benzylpiperidin-4-yl)ethylamino]-4-phenylpyridine-3,5-dicarbonitrile
CID 70695442
3-[3-[4-[(2,4-Diamino-6-methylpyrimidin-5-yl)methyl]piperazin-1-yl]phenyl]benzonitrile
CID 134135190
1-[4-(4-Fluorophenyl)butyl]-4-(6-phenyl-2-pyridinyl)piperazine;hydrochloride
CID 162645251
2-[4-(2-Fluorophenyl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
CID 1448131
4,6-Dimethyl-2-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
CID 2816057

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[3-(3-fluorophenyl)phenyl]-5-isocyano-2-piperidin-1-ylpyridine-3-carbonitrile?
The IUPAC name of 6-amino-4-[3-(3-fluorophenyl)phenyl]-5-isocyano-2-piperidin-1-ylpyridine-3-carbonitrile (CID 177102071) is 6-amino-4-[3-(3-fluorophenyl)phenyl]-5-isocyano-2-piperidin-1-ylpyridine-3-carbonitrile.
What is the SMILES notation for 6-amino-4-[3-(3-fluorophenyl)phenyl]-5-isocyano-2-piperidin-1-ylpyridine-3-carbonitrile?
The canonical SMILES for 6-amino-4-[3-(3-fluorophenyl)phenyl]-5-isocyano-2-piperidin-1-ylpyridine-3-carbonitrile is [C-]#[N+]c1c(N)nc(N2CCCCC2)c(C#N)c1-c1cccc(-c2cccc(F)c2)c1.
What is the InChIKey of 6-amino-4-[3-(3-fluorophenyl)phenyl]-5-isocyano-2-piperidin-1-ylpyridine-3-carbonitrile?
The InChIKey is CSYXZLSCWLVZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5/c1-28-22-21(18-9-5-7-16(13-18)17-8-6-10-19(25)14-17)20(15-26)24(29-23(22)27)30-11-3-2-4-12-30/h5-10,13-14H,2-4,11-12H2,(H2,27,29).
What are the key properties of 6-amino-4-[3-(3-fluorophenyl)phenyl]-5-isocyano-2-piperidin-1-ylpyridine-3-carbonitrile?
6-amino-4-[3-(3-fluorophenyl)phenyl]-5-isocyano-2-piperidin-1-ylpyridine-3-carbonitrile has a molecular weight of 397.46 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[3-(3-fluorophenyl)phenyl]-5-isocyano-2-piperidin-1-ylpyridine-3-carbonitrile is sourced from PubChem (CID 177102071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).