3-[5-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)-1,8-naphthyridin-3-yl]-2-hydroxybenzonitrile

C27H24FN5O — CID 140837144

IUPAC3-[5-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)-1,8-naphthyridin-3-yl]-2-hydroxybenzonitrile
SMILESCc1cc(F)cc(-c2cnc3ncc(-c4cccc(C#N)c4O)cc3c2N2CCC(N)CC2)c1
InChIInChI=1S/C27H24FN5O/c1-16-9-18(11-20(28)10-16)24-15-32-27-23(25(24)33-7-5-21(30)6-8-33)12-19(14-31-27)22-4-2-3-17(13-29)26(22)34/h2-4,9-12,14-15,21,34H,5-8,30H2,1H3
InChIKeyNWAMHWHFGOYXDA-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.92
Rot. Bonds3

About 3-[5-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)-1,8-naphthyridin-3-yl]-2-hydroxybenzonitrile

3-[5-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)-1,8-naphthyridin-3-yl]-2-hydroxybenzonitrile (PubChem CID 140837144) has the molecular formula C27H24FN5O and a molecular weight of 453.52 g/mol. Its IUPAC name is 3-[5-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)-1,8-naphthyridin-3-yl]-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[5-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)-1,8-naphthyridin-3-yl]-2-hydroxybenzonitrile
PubChem CID140837144
Molecular FormulaC27H24FN5O
Molecular Weight453.52 g/mol
Exact Mass453.20
IUPAC Name3-[5-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)-1,8-naphthyridin-3-yl]-2-hydroxybenzonitrile
SMILESCc1cc(F)cc(-c2cnc3ncc(-c4cccc(C#N)c4O)cc3c2N2CCC(N)CC2)c1
InChIInChI=1S/C27H24FN5O/c1-16-9-18(11-20(28)10-16)24-15-32-27-23(25(24)33-7-5-21(30)6-8-33)12-19(14-31-27)22-4-2-3-17(13-29)26(22)34/h2-4,9-12,14-15,21,34H,5-8,30H2,1H3
InChIKeyNWAMHWHFGOYXDA-UHFFFAOYSA-N
XLogP4.92
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)-1,8-naphthyridin-3-yl]-2-hydroxybenzonitrile?
The IUPAC name of 3-[5-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)-1,8-naphthyridin-3-yl]-2-hydroxybenzonitrile (CID 140837144) is 3-[5-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)-1,8-naphthyridin-3-yl]-2-hydroxybenzonitrile.
What is the SMILES notation for 3-[5-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)-1,8-naphthyridin-3-yl]-2-hydroxybenzonitrile?
The canonical SMILES for 3-[5-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)-1,8-naphthyridin-3-yl]-2-hydroxybenzonitrile is Cc1cc(F)cc(-c2cnc3ncc(-c4cccc(C#N)c4O)cc3c2N2CCC(N)CC2)c1.
What is the InChIKey of 3-[5-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)-1,8-naphthyridin-3-yl]-2-hydroxybenzonitrile?
The InChIKey is NWAMHWHFGOYXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O/c1-16-9-18(11-20(28)10-16)24-15-32-27-23(25(24)33-7-5-21(30)6-8-33)12-19(14-31-27)22-4-2-3-17(13-29)26(22)34/h2-4,9-12,14-15,21,34H,5-8,30H2,1H3.
What are the key properties of 3-[5-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)-1,8-naphthyridin-3-yl]-2-hydroxybenzonitrile?
3-[5-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)-1,8-naphthyridin-3-yl]-2-hydroxybenzonitrile has a molecular weight of 453.52 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)-1,8-naphthyridin-3-yl]-2-hydroxybenzonitrile is sourced from PubChem (CID 140837144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).