2-aminopyridine-3-carboxylic acid;ethyl 4-chloro-2-methyl-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-piperidin-1-yl-1,8-naphthyridine-3-carboxylate;ethyl 3-oxobutanoate;methane;2-methyl-4-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;2-oxo-1H-pyrido[2,3-d]oxathiazin-4-one;phosphoryl trichloride;piperidine;[3-(trifluoromethyl)phenyl]methanamine

C96H110Cl4F6N17O17PS — CID 158745534

IUPAC2-aminopyridine-3-carboxylic acid;ethyl 4-chloro-2-methyl-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-piperidin-1-yl-1,8-naphthyridine-3-carboxylate;ethyl 3-oxobutanoate;methane;2-methyl-4-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;2-oxo-1H-pyrido[2,3-d]oxathiazin-4-one;phosphoryl trichloride;piperidine;[3-(trifluoromethyl)phenyl]methanamine
SMILESC.C1CCNCC1.CCOC(=O)CC(C)=O.CCOC(=O)c1c(C)[nH]c2ncccc2c1=O.CCOC(=O)c1c(C)nc2ncccc2c1Cl.CCOC(=O)c1c(C)nc2ncccc2c1N1CCCCC1.Cc1nc2ncccc2c(N2CCCCC2)c1C(=O)NCc1cccc(C(F)(F)F)c1.NCc1cccc(C(F)(F)F)c1.Nc1ncccc1C(=O)O.O=C1OS(=O)Nc2ncccc21.O=P(Cl)(Cl)Cl
InChIInChI=1S/C23H23F3N4O.C17H21N3O2.C12H11ClN2O2.C12H12N2O3.C8H8F3N.C6H4N2O3S.C6H6N2O2.C6H10O3.C5H11N.CH4.Cl3OP/c1-15-19(22(31)28-14-16-7-5-8-17(13-16)23(24,25)26)20(30-11-3-2-4-12-30)18-9-6-10-27-21(18)29-15;1-3-22-17(21)14-12(2)19-16-13(8-7-9-18-16)15(14)20-10-5-4-6-11-20;1-3-17-12(16)9-7(2)15-11-8(10(9)13)5-4-6-14-11;1-3-17-12(16)9-7(2)14-11-8(10(9)15)5-4-6-13-11;9-8(10,11)7-3-1-2-6(4-7)5-12;9-6-4-2-1-3-7-5(4)8-12(10)11-6;7-5-4(6(9)10)2-1-3-8-5;1-3-9-6(8)4-5(2)7;1-2-4-6-5-3-1;;1-5(2,3)4/h5-10,13H,2-4,11-12,14H2,1H3,(H,28,31);7-9H,3-6,10-11H2,1-2H3;4-6H,3H2,1-2H3;4-6H,3H2,1-2H3,(H,13,14,15);1-4H,5,12H2;1-3H,(H,7,8);1-3H,(H2,7,8)(H,9,10);3-4H2,1-2H3;6H,1-5H2;1H4;
InChIKeyIMVMEXDWUFKPNX-UHFFFAOYSA-N
MW2092.88 g/mol
LogP19.66
Rot. Bonds16

About 2-aminopyridine-3-carboxylic acid;ethyl 4-chloro-2-methyl-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-piperidin-1-yl-1,8-naphthyridine-3-carboxylate;ethyl 3-oxobutanoate;methane;2-methyl-4-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;2-oxo-1H-pyrido[2,3-d]oxathiazin-4-one;phosphoryl trichloride;piperidine;[3-(trifluoromethyl)phenyl]methanamine

2-aminopyridine-3-carboxylic acid;ethyl 4-chloro-2-methyl-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-piperidin-1-yl-1,8-naphthyridine-3-carboxylate;ethyl 3-oxobutanoate;methane;2-methyl-4-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;2-oxo-1H-pyrido[2,3-d]oxathiazin-4-one;phosphoryl trichloride;piperidine;[3-(trifluoromethyl)phenyl]methanamine (PubChem CID 158745534) has the molecular formula C96H110Cl4F6N17O17PS and a molecular weight of 2092.88 g/mol. Its IUPAC name is 2-aminopyridine-3-carboxylic acid;ethyl 4-chloro-2-methyl-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-piperidin-1-yl-1,8-naphthyridine-3-carboxylate;ethyl 3-oxobutanoate;methane;2-methyl-4-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;2-oxo-1H-pyrido[2,3-d]oxathiazin-4-one;phosphoryl trichloride;piperidine;[3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name2-aminopyridine-3-carboxylic acid;ethyl 4-chloro-2-methyl-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-piperidin-1-yl-1,8-naphthyridine-3-carboxylate;ethyl 3-oxobutanoate;methane;2-methyl-4-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;2-oxo-1H-pyrido[2,3-d]oxathiazin-4-one;phosphoryl trichloride;piperidine;[3-(trifluoromethyl)phenyl]methanamine
PubChem CID158745534
Molecular FormulaC96H110Cl4F6N17O17PS
Molecular Weight2092.88 g/mol
Exact Mass2089.64
IUPAC Name2-aminopyridine-3-carboxylic acid;ethyl 4-chloro-2-methyl-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-piperidin-1-yl-1,8-naphthyridine-3-carboxylate;ethyl 3-oxobutanoate;methane;2-methyl-4-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;2-oxo-1H-pyrido[2,3-d]oxathiazin-4-one;phosphoryl trichloride;piperidine;[3-(trifluoromethyl)phenyl]methanamine
SMILESC.C1CCNCC1.CCOC(=O)CC(C)=O.CCOC(=O)c1c(C)[nH]c2ncccc2c1=O.CCOC(=O)c1c(C)nc2ncccc2c1Cl.CCOC(=O)c1c(C)nc2ncccc2c1N1CCCCC1.Cc1nc2ncccc2c(N2CCCCC2)c1C(=O)NCc1cccc(C(F)(F)F)c1.NCc1cccc(C(F)(F)F)c1.Nc1ncccc1C(=O)O.O=C1OS(=O)Nc2ncccc21.O=P(Cl)(Cl)Cl
InChIInChI=1S/C23H23F3N4O.C17H21N3O2.C12H11ClN2O2.C12H12N2O3.C8H8F3N.C6H4N2O3S.C6H6N2O2.C6H10O3.C5H11N.CH4.Cl3OP/c1-15-19(22(31)28-14-16-7-5-8-17(13-16)23(24,25)26)20(30-11-3-2-4-12-30)18-9-6-10-27-21(18)29-15;1-3-22-17(21)14-12(2)19-16-13(8-7-9-18-16)15(14)20-10-5-4-6-11-20;1-3-17-12(16)9-7(2)15-11-8(10(9)13)5-4-6-14-11;1-3-17-12(16)9-7(2)14-11-8(10(9)15)5-4-6-13-11;9-8(10,11)7-3-1-2-6(4-7)5-12;9-6-4-2-1-3-7-5(4)8-12(10)11-6;7-5-4(6(9)10)2-1-3-8-5;1-3-9-6(8)4-5(2)7;1-2-4-6-5-3-1;;1-5(2,3)4/h5-10,13H,2-4,11-12,14H2,1H3,(H,28,31);7-9H,3-6,10-11H2,1-2H3;4-6H,3H2,1-2H3;4-6H,3H2,1-2H3,(H,13,14,15);1-4H,5,12H2;1-3H,(H,7,8);1-3H,(H2,7,8)(H,9,10);3-4H2,1-2H3;6H,1-5H2;1H4;
InChIKeyIMVMEXDWUFKPNX-UHFFFAOYSA-N
XLogP19.66
TPSA480.56 Ų
H-Bond Donors7
H-Bond Acceptors30
Rotatable Bonds16
Heavy Atoms142
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002092.88
LogP ≤ 519.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-aminopyridine-3-carboxylic acid;ethyl 4-chloro-2-methyl-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-piperidin-1-yl-1,8-naphthyridine-3-carboxylate;ethyl 3-oxobutanoate;methane;2-methyl-4-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;2-oxo-1H-pyrido[2,3-d]oxathiazin-4-one;phosphoryl trichloride;piperidine;[3-(trifluoromethyl)phenyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-aminopyridine-3-carboxylic acid;ethyl 4-chloro-2-methyl-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-piperidin-1-yl-1,8-naphthyridine-3-carboxylate;ethyl 3-oxobutanoate;methane;2-methyl-4-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;2-oxo-1H-pyrido[2,3-d]oxathiazin-4-one;phosphoryl trichloride;piperidine;[3-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of 2-aminopyridine-3-carboxylic acid;ethyl 4-chloro-2-methyl-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-piperidin-1-yl-1,8-naphthyridine-3-carboxylate;ethyl 3-oxobutanoate;methane;2-methyl-4-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;2-oxo-1H-pyrido[2,3-d]oxathiazin-4-one;phosphoryl trichloride;piperidine;[3-(trifluoromethyl)phenyl]methanamine (CID 158745534) is 2-aminopyridine-3-carboxylic acid;ethyl 4-chloro-2-methyl-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-piperidin-1-yl-1,8-naphthyridine-3-carboxylate;ethyl 3-oxobutanoate;methane;2-methyl-4-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;2-oxo-1H-pyrido[2,3-d]oxathiazin-4-one;phosphoryl trichloride;piperidine;[3-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for 2-aminopyridine-3-carboxylic acid;ethyl 4-chloro-2-methyl-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-piperidin-1-yl-1,8-naphthyridine-3-carboxylate;ethyl 3-oxobutanoate;methane;2-methyl-4-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;2-oxo-1H-pyrido[2,3-d]oxathiazin-4-one;phosphoryl trichloride;piperidine;[3-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for 2-aminopyridine-3-carboxylic acid;ethyl 4-chloro-2-methyl-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-piperidin-1-yl-1,8-naphthyridine-3-carboxylate;ethyl 3-oxobutanoate;methane;2-methyl-4-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;2-oxo-1H-pyrido[2,3-d]oxathiazin-4-one;phosphoryl trichloride;piperidine;[3-(trifluoromethyl)phenyl]methanamine is C.C1CCNCC1.CCOC(=O)CC(C)=O.CCOC(=O)c1c(C)[nH]c2ncccc2c1=O.CCOC(=O)c1c(C)nc2ncccc2c1Cl.CCOC(=O)c1c(C)nc2ncccc2c1N1CCCCC1.Cc1nc2ncccc2c(N2CCCCC2)c1C(=O)NCc1cccc(C(F)(F)F)c1.NCc1cccc(C(F)(F)F)c1.Nc1ncccc1C(=O)O.O=C1OS(=O)Nc2ncccc21.O=P(Cl)(Cl)Cl.
What is the InChIKey of 2-aminopyridine-3-carboxylic acid;ethyl 4-chloro-2-methyl-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-piperidin-1-yl-1,8-naphthyridine-3-carboxylate;ethyl 3-oxobutanoate;methane;2-methyl-4-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;2-oxo-1H-pyrido[2,3-d]oxathiazin-4-one;phosphoryl trichloride;piperidine;[3-(trifluoromethyl)phenyl]methanamine?
The InChIKey is IMVMEXDWUFKPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O.C17H21N3O2.C12H11ClN2O2.C12H12N2O3.C8H8F3N.C6H4N2O3S.C6H6N2O2.C6H10O3.C5H11N.CH4.Cl3OP/c1-15-19(22(31)28-14-16-7-5-8-17(13-16)23(24,25)26)20(30-11-3-2-4-12-30)18-9-6-10-27-21(18)29-15;1-3-22-17(21)14-12(2)19-16-13(8-7-9-18-16)15(14)20-10-5-4-6-11-20;1-3-17-12(16)9-7(2)15-11-8(10(9)13)5-4-6-14-11;1-3-17-12(16)9-7(2)14-11-8(10(9)15)5-4-6-13-11;9-8(10,11)7-3-1-2-6(4-7)5-12;9-6-4-2-1-3-7-5(4)8-12(10)11-6;7-5-4(6(9)10)2-1-3-8-5;1-3-9-6(8)4-5(2)7;1-2-4-6-5-3-1;;1-5(2,3)4/h5-10,13H,2-4,11-12,14H2,1H3,(H,28,31);7-9H,3-6,10-11H2,1-2H3;4-6H,3H2,1-2H3;4-6H,3H2,1-2H3,(H,13,14,15);1-4H,5,12H2;1-3H,(H,7,8);1-3H,(H2,7,8)(H,9,10);3-4H2,1-2H3;6H,1-5H2;1H4;.
What are the key properties of 2-aminopyridine-3-carboxylic acid;ethyl 4-chloro-2-methyl-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-piperidin-1-yl-1,8-naphthyridine-3-carboxylate;ethyl 3-oxobutanoate;methane;2-methyl-4-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;2-oxo-1H-pyrido[2,3-d]oxathiazin-4-one;phosphoryl trichloride;piperidine;[3-(trifluoromethyl)phenyl]methanamine?
2-aminopyridine-3-carboxylic acid;ethyl 4-chloro-2-methyl-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-piperidin-1-yl-1,8-naphthyridine-3-carboxylate;ethyl 3-oxobutanoate;methane;2-methyl-4-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;2-oxo-1H-pyrido[2,3-d]oxathiazin-4-one;phosphoryl trichloride;piperidine;[3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 2092.88 g/mol, XLogP of 19.66, 16 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopyridine-3-carboxylic acid;ethyl 4-chloro-2-methyl-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-oxo-1H-1,8-naphthyridine-3-carboxylate;ethyl 2-methyl-4-piperidin-1-yl-1,8-naphthyridine-3-carboxylate;ethyl 3-oxobutanoate;methane;2-methyl-4-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide;2-oxo-1H-pyrido[2,3-d]oxathiazin-4-one;phosphoryl trichloride;piperidine;[3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 158745534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).