2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylic acid;1-(4-aminopiperidin-1-yl)ethanone;2-bromo-6-(dimethylamino)pyridine-4-carboxylic acid;tert-butyl 2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylate;tert-butyl 2-bromo-6-(dimethylamino)pyridine-4-carboxylate;2,6-dibromopyridine-4-carboxylic acid;propane;2,2,2-trifluoroacetic acid

C72H104Br4F3N15O15 — CID 157310020

IUPAC2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylic acid;1-(4-aminopiperidin-1-yl)ethanone;2-bromo-6-(dimethylamino)pyridine-4-carboxylic acid;tert-butyl 2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylate;tert-butyl 2-bromo-6-(dimethylamino)pyridine-4-carboxylate;2,6-dibromopyridine-4-carboxylic acid;propane;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC(N)CC1.CC(=O)N1CCC(Nc2cc(C(=O)O)cc(N(C)C)n2)CC1.CC(=O)N1CCC(Nc2cc(C(=O)OC(C)(C)C)cc(N(C)C)n2)CC1.CCC.CN(C)c1cc(C(=O)O)cc(Br)n1.CN(C)c1cc(C(=O)OC(C)(C)C)cc(Br)n1.O=C(O)C(F)(F)F.O=C(O)c1cc(Br)nc(Br)c1
InChIInChI=1S/C19H30N4O3.C15H22N4O3.C12H17BrN2O2.C8H9BrN2O2.C7H14N2O.C6H3Br2NO2.C3H8.C2HF3O2/c1-13(24)23-9-7-15(8-10-23)20-16-11-14(12-17(21-16)22(5)6)18(25)26-19(2,3)4;1-10(20)19-6-4-12(5-7-19)16-13-8-11(15(21)22)9-14(17-13)18(2)3;1-12(2,3)17-11(16)8-6-9(13)14-10(7-8)15(4)5;1-11(2)7-4-5(8(12)13)3-6(9)10-7;1-6(10)9-4-2-7(8)3-5-9;7-4-1-3(6(10)11)2-5(8)9-4;1-3-2;3-2(4,5)1(6)7/h11-12,15H,7-10H2,1-6H3,(H,20,21);8-9,12H,4-7H2,1-3H3,(H,16,17)(H,21,22);6-7H,1-5H3;3-4H,1-2H3,(H,12,13);7H,2-5,8H2,1H3;1-2H,(H,10,11);3H2,1-2H3;(H,6,7)
InChIKeyBVWXPAPJMQMNOZ-UHFFFAOYSA-N
MW1796.32 g/mol
LogP12.58
Rot. Bonds13

About 2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylic acid;1-(4-aminopiperidin-1-yl)ethanone;2-bromo-6-(dimethylamino)pyridine-4-carboxylic acid;tert-butyl 2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylate;tert-butyl 2-bromo-6-(dimethylamino)pyridine-4-carboxylate;2,6-dibromopyridine-4-carboxylic acid;propane;2,2,2-trifluoroacetic acid

2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylic acid;1-(4-aminopiperidin-1-yl)ethanone;2-bromo-6-(dimethylamino)pyridine-4-carboxylic acid;tert-butyl 2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylate;tert-butyl 2-bromo-6-(dimethylamino)pyridine-4-carboxylate;2,6-dibromopyridine-4-carboxylic acid;propane;2,2,2-trifluoroacetic acid (PubChem CID 157310020) has the molecular formula C72H104Br4F3N15O15 and a molecular weight of 1796.32 g/mol. Its IUPAC name is 2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylic acid;1-(4-aminopiperidin-1-yl)ethanone;2-bromo-6-(dimethylamino)pyridine-4-carboxylic acid;tert-butyl 2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylate;tert-butyl 2-bromo-6-(dimethylamino)pyridine-4-carboxylate;2,6-dibromopyridine-4-carboxylic acid;propane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylic acid;1-(4-aminopiperidin-1-yl)ethanone;2-bromo-6-(dimethylamino)pyridine-4-carboxylic acid;tert-butyl 2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylate;tert-butyl 2-bromo-6-(dimethylamino)pyridine-4-carboxylate;2,6-dibromopyridine-4-carboxylic acid;propane;2,2,2-trifluoroacetic acid
PubChem CID157310020
Molecular FormulaC72H104Br4F3N15O15
Molecular Weight1796.32 g/mol
Exact Mass1791.45
IUPAC Name2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylic acid;1-(4-aminopiperidin-1-yl)ethanone;2-bromo-6-(dimethylamino)pyridine-4-carboxylic acid;tert-butyl 2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylate;tert-butyl 2-bromo-6-(dimethylamino)pyridine-4-carboxylate;2,6-dibromopyridine-4-carboxylic acid;propane;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC(N)CC1.CC(=O)N1CCC(Nc2cc(C(=O)O)cc(N(C)C)n2)CC1.CC(=O)N1CCC(Nc2cc(C(=O)OC(C)(C)C)cc(N(C)C)n2)CC1.CCC.CN(C)c1cc(C(=O)O)cc(Br)n1.CN(C)c1cc(C(=O)OC(C)(C)C)cc(Br)n1.O=C(O)C(F)(F)F.O=C(O)c1cc(Br)nc(Br)c1
InChIInChI=1S/C19H30N4O3.C15H22N4O3.C12H17BrN2O2.C8H9BrN2O2.C7H14N2O.C6H3Br2NO2.C3H8.C2HF3O2/c1-13(24)23-9-7-15(8-10-23)20-16-11-14(12-17(21-16)22(5)6)18(25)26-19(2,3)4;1-10(20)19-6-4-12(5-7-19)16-13-8-11(15(21)22)9-14(17-13)18(2)3;1-12(2,3)17-11(16)8-6-9(13)14-10(7-8)15(4)5;1-11(2)7-4-5(8(12)13)3-6(9)10-7;1-6(10)9-4-2-7(8)3-5-9;7-4-1-3(6(10)11)2-5(8)9-4;1-3-2;3-2(4,5)1(6)7/h11-12,15H,7-10H2,1-6H3,(H,20,21);8-9,12H,4-7H2,1-3H3,(H,16,17)(H,21,22);6-7H,1-5H3;3-4H,1-2H3,(H,12,13);7H,2-5,8H2,1H3;1-2H,(H,10,11);3H2,1-2H3;(H,6,7)
InChIKeyBVWXPAPJMQMNOZ-UHFFFAOYSA-N
XLogP12.58
TPSA390.22 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds13
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001796.32
LogP ≤ 512.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylic acid;1-(4-aminopiperidin-1-yl)ethanone;2-bromo-6-(dimethylamino)pyridine-4-carboxylic acid;tert-butyl 2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylate;tert-butyl 2-bromo-6-(dimethylamino)pyridine-4-carboxylate;2,6-dibromopyridine-4-carboxylic acid;propane;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylic acid;1-(4-aminopiperidin-1-yl)ethanone;2-bromo-6-(dimethylamino)pyridine-4-carboxylic acid;tert-butyl 2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylate;tert-butyl 2-bromo-6-(dimethylamino)pyridine-4-carboxylate;2,6-dibromopyridine-4-carboxylic acid;propane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylic acid;1-(4-aminopiperidin-1-yl)ethanone;2-bromo-6-(dimethylamino)pyridine-4-carboxylic acid;tert-butyl 2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylate;tert-butyl 2-bromo-6-(dimethylamino)pyridine-4-carboxylate;2,6-dibromopyridine-4-carboxylic acid;propane;2,2,2-trifluoroacetic acid (CID 157310020) is 2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylic acid;1-(4-aminopiperidin-1-yl)ethanone;2-bromo-6-(dimethylamino)pyridine-4-carboxylic acid;tert-butyl 2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylate;tert-butyl 2-bromo-6-(dimethylamino)pyridine-4-carboxylate;2,6-dibromopyridine-4-carboxylic acid;propane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylic acid;1-(4-aminopiperidin-1-yl)ethanone;2-bromo-6-(dimethylamino)pyridine-4-carboxylic acid;tert-butyl 2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylate;tert-butyl 2-bromo-6-(dimethylamino)pyridine-4-carboxylate;2,6-dibromopyridine-4-carboxylic acid;propane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylic acid;1-(4-aminopiperidin-1-yl)ethanone;2-bromo-6-(dimethylamino)pyridine-4-carboxylic acid;tert-butyl 2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylate;tert-butyl 2-bromo-6-(dimethylamino)pyridine-4-carboxylate;2,6-dibromopyridine-4-carboxylic acid;propane;2,2,2-trifluoroacetic acid is CC(=O)N1CCC(N)CC1.CC(=O)N1CCC(Nc2cc(C(=O)O)cc(N(C)C)n2)CC1.CC(=O)N1CCC(Nc2cc(C(=O)OC(C)(C)C)cc(N(C)C)n2)CC1.CCC.CN(C)c1cc(C(=O)O)cc(Br)n1.CN(C)c1cc(C(=O)OC(C)(C)C)cc(Br)n1.O=C(O)C(F)(F)F.O=C(O)c1cc(Br)nc(Br)c1.
What is the InChIKey of 2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylic acid;1-(4-aminopiperidin-1-yl)ethanone;2-bromo-6-(dimethylamino)pyridine-4-carboxylic acid;tert-butyl 2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylate;tert-butyl 2-bromo-6-(dimethylamino)pyridine-4-carboxylate;2,6-dibromopyridine-4-carboxylic acid;propane;2,2,2-trifluoroacetic acid?
The InChIKey is BVWXPAPJMQMNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3.C15H22N4O3.C12H17BrN2O2.C8H9BrN2O2.C7H14N2O.C6H3Br2NO2.C3H8.C2HF3O2/c1-13(24)23-9-7-15(8-10-23)20-16-11-14(12-17(21-16)22(5)6)18(25)26-19(2,3)4;1-10(20)19-6-4-12(5-7-19)16-13-8-11(15(21)22)9-14(17-13)18(2)3;1-12(2,3)17-11(16)8-6-9(13)14-10(7-8)15(4)5;1-11(2)7-4-5(8(12)13)3-6(9)10-7;1-6(10)9-4-2-7(8)3-5-9;7-4-1-3(6(10)11)2-5(8)9-4;1-3-2;3-2(4,5)1(6)7/h11-12,15H,7-10H2,1-6H3,(H,20,21);8-9,12H,4-7H2,1-3H3,(H,16,17)(H,21,22);6-7H,1-5H3;3-4H,1-2H3,(H,12,13);7H,2-5,8H2,1H3;1-2H,(H,10,11);3H2,1-2H3;(H,6,7).
What are the key properties of 2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylic acid;1-(4-aminopiperidin-1-yl)ethanone;2-bromo-6-(dimethylamino)pyridine-4-carboxylic acid;tert-butyl 2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylate;tert-butyl 2-bromo-6-(dimethylamino)pyridine-4-carboxylate;2,6-dibromopyridine-4-carboxylic acid;propane;2,2,2-trifluoroacetic acid?
2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylic acid;1-(4-aminopiperidin-1-yl)ethanone;2-bromo-6-(dimethylamino)pyridine-4-carboxylic acid;tert-butyl 2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylate;tert-butyl 2-bromo-6-(dimethylamino)pyridine-4-carboxylate;2,6-dibromopyridine-4-carboxylic acid;propane;2,2,2-trifluoroacetic acid has a molecular weight of 1796.32 g/mol, XLogP of 12.58, 13 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylic acid;1-(4-aminopiperidin-1-yl)ethanone;2-bromo-6-(dimethylamino)pyridine-4-carboxylic acid;tert-butyl 2-[(1-acetylpiperidin-4-yl)amino]-6-(dimethylamino)pyridine-4-carboxylate;tert-butyl 2-bromo-6-(dimethylamino)pyridine-4-carboxylate;2,6-dibromopyridine-4-carboxylic acid;propane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157310020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).