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

C27H23F2N5O — CID 140837223

IUPAC3-[5-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)-1,8-naphthyridin-3-yl]-5-fluoro-2-hydroxybenzonitrile
SMILESCc1cc(F)cc(-c2cnc3ncc(-c4cc(F)cc(C#N)c4O)cc3c2N2CCC(N)CC2)c1
InChIInChI=1S/C27H23F2N5O/c1-15-6-16(8-19(28)7-15)24-14-33-27-23(25(24)34-4-2-21(31)3-5-34)10-18(13-32-27)22-11-20(29)9-17(12-30)26(22)35/h6-11,13-14,21,35H,2-5,31H2,1H3
InChIKeyTZCICCIEPWIPJS-UHFFFAOYSA-N
MW471.51 g/mol
LogP5.06
Rot. Bonds3

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

3-[5-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)-1,8-naphthyridin-3-yl]-5-fluoro-2-hydroxybenzonitrile (PubChem CID 140837223) has the molecular formula C27H23F2N5O and a molecular weight of 471.51 g/mol. Its IUPAC name is 3-[5-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)-1,8-naphthyridin-3-yl]-5-fluoro-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[5-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)-1,8-naphthyridin-3-yl]-5-fluoro-2-hydroxybenzonitrile
PubChem CID140837223
Molecular FormulaC27H23F2N5O
Molecular Weight471.51 g/mol
Exact Mass471.19
IUPAC Name3-[5-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)-1,8-naphthyridin-3-yl]-5-fluoro-2-hydroxybenzonitrile
SMILESCc1cc(F)cc(-c2cnc3ncc(-c4cc(F)cc(C#N)c4O)cc3c2N2CCC(N)CC2)c1
InChIInChI=1S/C27H23F2N5O/c1-15-6-16(8-19(28)7-15)24-14-33-27-23(25(24)34-4-2-21(31)3-5-34)10-18(13-32-27)22-11-20(29)9-17(12-30)26(22)35/h6-11,13-14,21,35H,2-5,31H2,1H3
InChIKeyTZCICCIEPWIPJS-UHFFFAOYSA-N
XLogP5.06
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 55.06
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]-5-fluoro-2-hydroxybenzonitrile?
The IUPAC name of 3-[5-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)-1,8-naphthyridin-3-yl]-5-fluoro-2-hydroxybenzonitrile (CID 140837223) is 3-[5-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)-1,8-naphthyridin-3-yl]-5-fluoro-2-hydroxybenzonitrile.
What is the SMILES notation for 3-[5-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)-1,8-naphthyridin-3-yl]-5-fluoro-2-hydroxybenzonitrile?
The canonical SMILES for 3-[5-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)-1,8-naphthyridin-3-yl]-5-fluoro-2-hydroxybenzonitrile is Cc1cc(F)cc(-c2cnc3ncc(-c4cc(F)cc(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]-5-fluoro-2-hydroxybenzonitrile?
The InChIKey is TZCICCIEPWIPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O/c1-15-6-16(8-19(28)7-15)24-14-33-27-23(25(24)34-4-2-21(31)3-5-34)10-18(13-32-27)22-11-20(29)9-17(12-30)26(22)35/h6-11,13-14,21,35H,2-5,31H2,1H3.
What are the key properties of 3-[5-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)-1,8-naphthyridin-3-yl]-5-fluoro-2-hydroxybenzonitrile?
3-[5-(4-aminopiperidin-1-yl)-6-(3-fluoro-5-methylphenyl)-1,8-naphthyridin-3-yl]-5-fluoro-2-hydroxybenzonitrile has a molecular weight of 471.51 g/mol, XLogP of 5.06, 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]-5-fluoro-2-hydroxybenzonitrile is sourced from PubChem (CID 140837223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).