4-[2-(4-aminopiperidin-1-yl)-3-isocyano-5-(4-methoxyphenyl)-4-pyridinyl]-2-fluorobenzonitrile

C25H22FN5O — CID 171743602

IUPAC4-[2-(4-aminopiperidin-1-yl)-3-isocyano-5-(4-methoxyphenyl)-4-pyridinyl]-2-fluorobenzonitrile
SMILES[C-]#[N+]c1c(N2CCC(N)CC2)ncc(-c2ccc(OC)cc2)c1-c1ccc(C#N)c(F)c1
InChIInChI=1S/C25H22FN5O/c1-29-24-23(17-3-4-18(14-27)22(26)13-17)21(16-5-7-20(32-2)8-6-16)15-30-25(24)31-11-9-19(28)10-12-31/h3-8,13,15,19H,9-12,28H2,2H3
InChIKeyKHWXEOCSIAJJRK-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.91
Rot. Bonds4

About 4-[2-(4-aminopiperidin-1-yl)-3-isocyano-5-(4-methoxyphenyl)-4-pyridinyl]-2-fluorobenzonitrile

4-[2-(4-aminopiperidin-1-yl)-3-isocyano-5-(4-methoxyphenyl)-4-pyridinyl]-2-fluorobenzonitrile (PubChem CID 171743602) has the molecular formula C25H22FN5O and a molecular weight of 427.48 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-3-isocyano-5-(4-methoxyphenyl)-4-pyridinyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-3-isocyano-5-(4-methoxyphenyl)-4-pyridinyl]-2-fluorobenzonitrile
PubChem CID171743602
Molecular FormulaC25H22FN5O
Molecular Weight427.48 g/mol
Exact Mass427.18
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-3-isocyano-5-(4-methoxyphenyl)-4-pyridinyl]-2-fluorobenzonitrile
SMILES[C-]#[N+]c1c(N2CCC(N)CC2)ncc(-c2ccc(OC)cc2)c1-c1ccc(C#N)c(F)c1
InChIInChI=1S/C25H22FN5O/c1-29-24-23(17-3-4-18(14-27)22(26)13-17)21(16-5-7-20(32-2)8-6-16)15-30-25(24)31-11-9-19(28)10-12-31/h3-8,13,15,19H,9-12,28H2,2H3
InChIKeyKHWXEOCSIAJJRK-UHFFFAOYSA-N
XLogP4.91
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-(4-aminopiperidin-1-yl)-3-isocyano-5-(4-methoxyphenyl)-4-pyridinyl]-2-fluorobenzonitrile with MolForge

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Related Compounds

4-[6-(4-aminopiperidin-1-yl)-5-cyano-4-(4-cyano-3-fluorophenyl)-3-pyridinyl]-N-hydroxybenzamide;hydrochloride
CID 170357570
6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile
CID 169103076
2-(4-aminopiperidin-1-yl)-5-(4-cyano-3-fluorophenyl)-6-(3-hydroxy-4-methoxyphenyl)pyridine-3-carbonitrile;hydrochloride
CID 165141523
6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)pyridine-4-carbonitrile
CID 171744070
2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-6-methylpyridine-3-carbonitrile
CID 171743976
2-(4-amino-3-fluoropiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-hydroxy-4-methoxyphenyl)pyridine-3-carbonitrile
CID 171743667
4-[5-(4-aminopiperidin-1-yl)-2-(6-methoxy-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]-2-fluorobenzonitrile
CID 118614550
methyl 4-[5-cyano-4-(4-cyano-3-fluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]benzoate
CID 177282741
4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)pyrimidin-4-yl]benzonitrile
CID 122621730
4-[2-(4-aminopiperidin-1-yl)-5-(2-methylindazol-5-yl)-4-pyridinyl]-2-fluorobenzonitrile
CID 118920627
4-[6-(4-aminopiperidin-1-yl)-4-ethyl-3-[4-(methoxymethyl)phenyl]-5-oxopyrazin-2-yl]-2-fluorobenzonitrile
CID 129130561
4-[5-(4-aminopiperidin-1-yl)-6-methoxy-2-(2-methylindazol-6-yl)-3-pyridinyl]-2-fluorobenzonitrile
CID 118920640

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-3-isocyano-5-(4-methoxyphenyl)-4-pyridinyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-3-isocyano-5-(4-methoxyphenyl)-4-pyridinyl]-2-fluorobenzonitrile (CID 171743602) is 4-[2-(4-aminopiperidin-1-yl)-3-isocyano-5-(4-methoxyphenyl)-4-pyridinyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-3-isocyano-5-(4-methoxyphenyl)-4-pyridinyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-3-isocyano-5-(4-methoxyphenyl)-4-pyridinyl]-2-fluorobenzonitrile is [C-]#[N+]c1c(N2CCC(N)CC2)ncc(-c2ccc(OC)cc2)c1-c1ccc(C#N)c(F)c1.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-3-isocyano-5-(4-methoxyphenyl)-4-pyridinyl]-2-fluorobenzonitrile?
The InChIKey is KHWXEOCSIAJJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O/c1-29-24-23(17-3-4-18(14-27)22(26)13-17)21(16-5-7-20(32-2)8-6-16)15-30-25(24)31-11-9-19(28)10-12-31/h3-8,13,15,19H,9-12,28H2,2H3.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-3-isocyano-5-(4-methoxyphenyl)-4-pyridinyl]-2-fluorobenzonitrile?
4-[2-(4-aminopiperidin-1-yl)-3-isocyano-5-(4-methoxyphenyl)-4-pyridinyl]-2-fluorobenzonitrile has a molecular weight of 427.48 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)-3-isocyano-5-(4-methoxyphenyl)-4-pyridinyl]-2-fluorobenzonitrile is sourced from PubChem (CID 171743602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).