6-(6-methoxy-2-pyridinyl)-8-[4-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one;5-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile

C55H54F3N11O4 — CID 87191984

IUPAC6-(6-methoxy-2-pyridinyl)-8-[4-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one;5-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile
SMILESCOc1cccc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCN(CCCC(F)(F)F)CC4)cc3)n2)n1.Cc1cc(Nc2nc(-c3ccc(C#N)nc3)cc3cc[nH]c(=O)c23)ccc1N1CCO[C@H](C)C1
InChIInChI=1S/C29H30F3N5O2.C26H24N6O2/c1-39-25-5-2-4-23(35-25)24-18-21-10-14-33-28(38)26(21)27(36-24)34-22-8-6-19(7-9-22)20-11-16-37(17-12-20)15-3-13-29(30,31)32;1-16-11-20(5-6-23(16)32-9-10-34-17(2)15-32)30-25-24-18(7-8-28-26(24)33)12-22(31-25)19-3-4-21(13-27)29-14-19/h2,4-10,14,18,20H,3,11-13,15-17H2,1H3,(H,33,38)(H,34,36);3-8,11-12,14,17H,9-10,15H2,1-2H3,(H,28,33)(H,30,31)/t;17-/m.1/s1
InChIKeyMLKDBBILNQPQQG-HRWXGAKPSA-N
MW990.10 g/mol
LogP10.39
Rot. Bonds12

About 6-(6-methoxy-2-pyridinyl)-8-[4-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one;5-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile

6-(6-methoxy-2-pyridinyl)-8-[4-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one;5-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile (PubChem CID 87191984) has the molecular formula C55H54F3N11O4 and a molecular weight of 990.10 g/mol. Its IUPAC name is 6-(6-methoxy-2-pyridinyl)-8-[4-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one;5-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-(6-methoxy-2-pyridinyl)-8-[4-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one;5-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile
PubChem CID87191984
Molecular FormulaC55H54F3N11O4
Molecular Weight990.10 g/mol
Exact Mass989.43
IUPAC Name6-(6-methoxy-2-pyridinyl)-8-[4-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one;5-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile
SMILESCOc1cccc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCN(CCCC(F)(F)F)CC4)cc3)n2)n1.Cc1cc(Nc2nc(-c3ccc(C#N)nc3)cc3cc[nH]c(=O)c23)ccc1N1CCO[C@H](C)C1
InChIInChI=1S/C29H30F3N5O2.C26H24N6O2/c1-39-25-5-2-4-23(35-25)24-18-21-10-14-33-28(38)26(21)27(36-24)34-22-8-6-19(7-9-22)20-11-16-37(17-12-20)15-3-13-29(30,31)32;1-16-11-20(5-6-23(16)32-9-10-34-17(2)15-32)30-25-24-18(7-8-28-26(24)33)12-22(31-25)19-3-4-21(13-27)29-14-19/h2,4-10,14,18,20H,3,11-13,15-17H2,1H3,(H,33,38)(H,34,36);3-8,11-12,14,17H,9-10,15H2,1-2H3,(H,28,33)(H,30,31)/t;17-/m.1/s1
InChIKeyMLKDBBILNQPQQG-HRWXGAKPSA-N
XLogP10.39
TPSA190.07 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.10
LogP ≤ 510.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 6-(6-methoxy-2-pyridinyl)-8-[4-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one;5-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(6-methoxy-2-pyridinyl)-8-[4-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one;5-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-(6-methoxy-2-pyridinyl)-8-[4-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one;5-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile (CID 87191984) is 6-(6-methoxy-2-pyridinyl)-8-[4-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one;5-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-(6-methoxy-2-pyridinyl)-8-[4-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one;5-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-(6-methoxy-2-pyridinyl)-8-[4-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one;5-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile is COc1cccc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCN(CCCC(F)(F)F)CC4)cc3)n2)n1.Cc1cc(Nc2nc(-c3ccc(C#N)nc3)cc3cc[nH]c(=O)c23)ccc1N1CCO[C@H](C)C1.
What is the InChIKey of 6-(6-methoxy-2-pyridinyl)-8-[4-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one;5-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile?
The InChIKey is MLKDBBILNQPQQG-HRWXGAKPSA-N. The full InChI is InChI=1S/C29H30F3N5O2.C26H24N6O2/c1-39-25-5-2-4-23(35-25)24-18-21-10-14-33-28(38)26(21)27(36-24)34-22-8-6-19(7-9-22)20-11-16-37(17-12-20)15-3-13-29(30,31)32;1-16-11-20(5-6-23(16)32-9-10-34-17(2)15-32)30-25-24-18(7-8-28-26(24)33)12-22(31-25)19-3-4-21(13-27)29-14-19/h2,4-10,14,18,20H,3,11-13,15-17H2,1H3,(H,33,38)(H,34,36);3-8,11-12,14,17H,9-10,15H2,1-2H3,(H,28,33)(H,30,31)/t;17-/m.1/s1.
What are the key properties of 6-(6-methoxy-2-pyridinyl)-8-[4-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one;5-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile?
6-(6-methoxy-2-pyridinyl)-8-[4-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one;5-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile has a molecular weight of 990.10 g/mol, XLogP of 10.39, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-methoxy-2-pyridinyl)-8-[4-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one;5-[1-[3-methyl-4-[(2R)-2-methylmorpholin-4-yl]anilino]-8-oxo-7H-2,7-naphthyridin-3-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 87191984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).