4-[5-(4-aminopiperidin-1-yl)-1-methyl-2-(4-methylphenyl)-6-oxo-3-pyridinyl]-2-fluorobenzonitrile

C25H25FN4O — CID 118614555

IUPAC4-[5-(4-aminopiperidin-1-yl)-1-methyl-2-(4-methylphenyl)-6-oxo-3-pyridinyl]-2-fluorobenzonitrile
SMILESCc1ccc(-c2c(-c3ccc(C#N)c(F)c3)cc(N3CCC(N)CC3)c(=O)n2C)cc1
InChIInChI=1S/C25H25FN4O/c1-16-3-5-17(6-4-16)24-21(18-7-8-19(15-27)22(26)13-18)14-23(25(31)29(24)2)30-11-9-20(28)10-12-30/h3-8,13-14,20H,9-12,28H2,1-2H3
InChIKeyOHXOOCRRXDNMLR-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.97
Rot. Bonds3

About 4-[5-(4-aminopiperidin-1-yl)-1-methyl-2-(4-methylphenyl)-6-oxo-3-pyridinyl]-2-fluorobenzonitrile

4-[5-(4-aminopiperidin-1-yl)-1-methyl-2-(4-methylphenyl)-6-oxo-3-pyridinyl]-2-fluorobenzonitrile (PubChem CID 118614555) has the molecular formula C25H25FN4O and a molecular weight of 416.50 g/mol. Its IUPAC name is 4-[5-(4-aminopiperidin-1-yl)-1-methyl-2-(4-methylphenyl)-6-oxo-3-pyridinyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(4-aminopiperidin-1-yl)-1-methyl-2-(4-methylphenyl)-6-oxo-3-pyridinyl]-2-fluorobenzonitrile
PubChem CID118614555
Molecular FormulaC25H25FN4O
Molecular Weight416.50 g/mol
Exact Mass416.20
IUPAC Name4-[5-(4-aminopiperidin-1-yl)-1-methyl-2-(4-methylphenyl)-6-oxo-3-pyridinyl]-2-fluorobenzonitrile
SMILESCc1ccc(-c2c(-c3ccc(C#N)c(F)c3)cc(N3CCC(N)CC3)c(=O)n2C)cc1
InChIInChI=1S/C25H25FN4O/c1-16-3-5-17(6-4-16)24-21(18-7-8-19(15-27)22(26)13-18)14-23(25(31)29(24)2)30-11-9-20(28)10-12-30/h3-8,13-14,20H,9-12,28H2,1-2H3
InChIKeyOHXOOCRRXDNMLR-UHFFFAOYSA-N
XLogP3.97
TPSA75.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-aminopiperidin-1-yl)-1-methyl-2-(4-methylphenyl)-6-oxo-3-pyridinyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(4-aminopiperidin-1-yl)-1-methyl-2-(4-methylphenyl)-6-oxo-3-pyridinyl]-2-fluorobenzonitrile (CID 118614555) is 4-[5-(4-aminopiperidin-1-yl)-1-methyl-2-(4-methylphenyl)-6-oxo-3-pyridinyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(4-aminopiperidin-1-yl)-1-methyl-2-(4-methylphenyl)-6-oxo-3-pyridinyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(4-aminopiperidin-1-yl)-1-methyl-2-(4-methylphenyl)-6-oxo-3-pyridinyl]-2-fluorobenzonitrile is Cc1ccc(-c2c(-c3ccc(C#N)c(F)c3)cc(N3CCC(N)CC3)c(=O)n2C)cc1.
What is the InChIKey of 4-[5-(4-aminopiperidin-1-yl)-1-methyl-2-(4-methylphenyl)-6-oxo-3-pyridinyl]-2-fluorobenzonitrile?
The InChIKey is OHXOOCRRXDNMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O/c1-16-3-5-17(6-4-16)24-21(18-7-8-19(15-27)22(26)13-18)14-23(25(31)29(24)2)30-11-9-20(28)10-12-30/h3-8,13-14,20H,9-12,28H2,1-2H3.
What are the key properties of 4-[5-(4-aminopiperidin-1-yl)-1-methyl-2-(4-methylphenyl)-6-oxo-3-pyridinyl]-2-fluorobenzonitrile?
4-[5-(4-aminopiperidin-1-yl)-1-methyl-2-(4-methylphenyl)-6-oxo-3-pyridinyl]-2-fluorobenzonitrile has a molecular weight of 416.50 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-aminopiperidin-1-yl)-1-methyl-2-(4-methylphenyl)-6-oxo-3-pyridinyl]-2-fluorobenzonitrile is sourced from PubChem (CID 118614555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).