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

C25H24F2N4O2 — CID 129130555

IUPAC4-[5-[(3S)-3-aminopiperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-3-pyridinyl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)cc(N3CCC[C@H](N)C3)c(=O)n2C)cc1F
InChIInChI=1S/C25H24F2N4O2/c1-30-24(16-7-8-23(33-2)21(27)11-16)19(15-5-6-17(13-28)20(26)10-15)12-22(25(30)32)31-9-3-4-18(29)14-31/h5-8,10-12,18H,3-4,9,14,29H2,1-2H3/t18-/m0/s1
InChIKeyDUQGOTMUUPAJNR-SFHVURJKSA-N
MW450.49 g/mol
LogP3.81
Rot. Bonds4

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

4-[5-[(3S)-3-aminopiperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-3-pyridinyl]-2-fluorobenzonitrile (PubChem CID 129130555) has the molecular formula C25H24F2N4O2 and a molecular weight of 450.49 g/mol. Its IUPAC name is 4-[5-[(3S)-3-aminopiperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-3-pyridinyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(3S)-3-aminopiperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-3-pyridinyl]-2-fluorobenzonitrile
PubChem CID129130555
Molecular FormulaC25H24F2N4O2
Molecular Weight450.49 g/mol
Exact Mass450.19
IUPAC Name4-[5-[(3S)-3-aminopiperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-3-pyridinyl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)cc(N3CCC[C@H](N)C3)c(=O)n2C)cc1F
InChIInChI=1S/C25H24F2N4O2/c1-30-24(16-7-8-23(33-2)21(27)11-16)19(15-5-6-17(13-28)20(26)10-15)12-22(25(30)32)31-9-3-4-18(29)14-31/h5-8,10-12,18H,3-4,9,14,29H2,1-2H3/t18-/m0/s1
InChIKeyDUQGOTMUUPAJNR-SFHVURJKSA-N
XLogP3.81
TPSA84.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-3-aminopiperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-3-pyridinyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(3S)-3-aminopiperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-3-pyridinyl]-2-fluorobenzonitrile (CID 129130555) is 4-[5-[(3S)-3-aminopiperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-3-pyridinyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(3S)-3-aminopiperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-3-pyridinyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(3S)-3-aminopiperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-3-pyridinyl]-2-fluorobenzonitrile is COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)cc(N3CCC[C@H](N)C3)c(=O)n2C)cc1F.
What is the InChIKey of 4-[5-[(3S)-3-aminopiperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-3-pyridinyl]-2-fluorobenzonitrile?
The InChIKey is DUQGOTMUUPAJNR-SFHVURJKSA-N. The full InChI is InChI=1S/C25H24F2N4O2/c1-30-24(16-7-8-23(33-2)21(27)11-16)19(15-5-6-17(13-28)20(26)10-15)12-22(25(30)32)31-9-3-4-18(29)14-31/h5-8,10-12,18H,3-4,9,14,29H2,1-2H3/t18-/m0/s1.
What are the key properties of 4-[5-[(3S)-3-aminopiperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-3-pyridinyl]-2-fluorobenzonitrile?
4-[5-[(3S)-3-aminopiperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-3-pyridinyl]-2-fluorobenzonitrile has a molecular weight of 450.49 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S)-3-aminopiperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-3-pyridinyl]-2-fluorobenzonitrile is sourced from PubChem (CID 129130555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).