5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile;6-(6-fluoro-2-methyl-3-pyridinyl)-8-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one

C53H50FN11O5S — CID 87192136

IUPAC5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile;6-(6-fluoro-2-methyl-3-pyridinyl)-8-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one
SMILESCC(=O)N1CCC(c2ccc(Nc3nc(-c4ccc(C#N)nc4)cc4cc[nH]c(=O)c34)cc2)CC1.Cc1nc(F)ccc1-c1cc2cc[nH]c(=O)c2c(Nc2ccc(C3CCN(S(C)(=O)=O)CC3)cc2)n1
InChIInChI=1S/C27H24N6O2.C26H26FN5O3S/c1-17(34)33-12-9-19(10-13-33)18-2-5-22(6-3-18)31-26-25-20(8-11-29-27(25)35)14-24(32-26)21-4-7-23(15-28)30-16-21;1-16-21(7-8-23(27)29-16)22-15-19-9-12-28-26(33)24(19)25(31-22)30-20-5-3-17(4-6-20)18-10-13-32(14-11-18)36(2,34)35/h2-8,11,14,16,19H,9-10,12-13H2,1H3,(H,29,35)(H,31,32);3-9,12,15,18H,10-11,13-14H2,1-2H3,(H,28,33)(H,30,31)
InChIKeyQYAZWTFZPOYUJW-UHFFFAOYSA-N
MW972.12 g/mol
LogP8.64
Rot. Bonds9

About 5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile;6-(6-fluoro-2-methyl-3-pyridinyl)-8-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one

5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile;6-(6-fluoro-2-methyl-3-pyridinyl)-8-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one (PubChem CID 87192136) has the molecular formula C53H50FN11O5S and a molecular weight of 972.12 g/mol. Its IUPAC name is 5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile;6-(6-fluoro-2-methyl-3-pyridinyl)-8-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile;6-(6-fluoro-2-methyl-3-pyridinyl)-8-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one
PubChem CID87192136
Molecular FormulaC53H50FN11O5S
Molecular Weight972.12 g/mol
Exact Mass971.37
IUPAC Name5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile;6-(6-fluoro-2-methyl-3-pyridinyl)-8-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one
SMILESCC(=O)N1CCC(c2ccc(Nc3nc(-c4ccc(C#N)nc4)cc4cc[nH]c(=O)c34)cc2)CC1.Cc1nc(F)ccc1-c1cc2cc[nH]c(=O)c2c(Nc2ccc(C3CCN(S(C)(=O)=O)CC3)cc2)n1
InChIInChI=1S/C27H24N6O2.C26H26FN5O3S/c1-17(34)33-12-9-19(10-13-33)18-2-5-22(6-3-18)31-26-25-20(8-11-29-27(25)35)14-24(32-26)21-4-7-23(15-28)30-16-21;1-16-21(7-8-23(27)29-16)22-15-19-9-12-28-26(33)24(19)25(31-22)30-20-5-3-17(4-6-20)18-10-13-32(14-11-18)36(2,34)35/h2-8,11,14,16,19H,9-10,12-13H2,1H3,(H,29,35)(H,31,32);3-9,12,15,18H,10-11,13-14H2,1-2H3,(H,28,33)(H,30,31)
InChIKeyQYAZWTFZPOYUJW-UHFFFAOYSA-N
XLogP8.64
TPSA222.82 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.12
LogP ≤ 58.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile;6-(6-fluoro-2-methyl-3-pyridinyl)-8-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile;6-(6-fluoro-2-methyl-3-pyridinyl)-8-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one?
The IUPAC name of 5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile;6-(6-fluoro-2-methyl-3-pyridinyl)-8-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one (CID 87192136) is 5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile;6-(6-fluoro-2-methyl-3-pyridinyl)-8-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for 5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile;6-(6-fluoro-2-methyl-3-pyridinyl)-8-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one?
The canonical SMILES for 5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile;6-(6-fluoro-2-methyl-3-pyridinyl)-8-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one is CC(=O)N1CCC(c2ccc(Nc3nc(-c4ccc(C#N)nc4)cc4cc[nH]c(=O)c34)cc2)CC1.Cc1nc(F)ccc1-c1cc2cc[nH]c(=O)c2c(Nc2ccc(C3CCN(S(C)(=O)=O)CC3)cc2)n1.
What is the InChIKey of 5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile;6-(6-fluoro-2-methyl-3-pyridinyl)-8-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one?
The InChIKey is QYAZWTFZPOYUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2.C26H26FN5O3S/c1-17(34)33-12-9-19(10-13-33)18-2-5-22(6-3-18)31-26-25-20(8-11-29-27(25)35)14-24(32-26)21-4-7-23(15-28)30-16-21;1-16-21(7-8-23(27)29-16)22-15-19-9-12-28-26(33)24(19)25(31-22)30-20-5-3-17(4-6-20)18-10-13-32(14-11-18)36(2,34)35/h2-8,11,14,16,19H,9-10,12-13H2,1H3,(H,29,35)(H,31,32);3-9,12,15,18H,10-11,13-14H2,1-2H3,(H,28,33)(H,30,31).
What are the key properties of 5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile;6-(6-fluoro-2-methyl-3-pyridinyl)-8-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one?
5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile;6-(6-fluoro-2-methyl-3-pyridinyl)-8-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one has a molecular weight of 972.12 g/mol, XLogP of 8.64, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(1-acetylpiperidin-4-yl)anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile;6-(6-fluoro-2-methyl-3-pyridinyl)-8-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 87192136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).