tert-butyl 2-bromo-6-piperidin-1-ylpyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;tert-butyl 2-piperidin-1-yl-6-(pyridin-3-ylmethyl)pyridine-4-carboxylate;piperidine;2-piperidin-1-yl-6-(pyridin-3-ylamino)pyridine-4-carboxylic acid;pyridin-3-amine;2,2,2-trifluoroacetic acid

C74H95Br3F3N13O10 — CID 160824036

IUPACtert-butyl 2-bromo-6-piperidin-1-ylpyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;tert-butyl 2-piperidin-1-yl-6-(pyridin-3-ylmethyl)pyridine-4-carboxylate;piperidine;2-piperidin-1-yl-6-(pyridin-3-ylamino)pyridine-4-carboxylic acid;pyridin-3-amine;2,2,2-trifluoroacetic acid
SMILESC1CCNCC1.CC(C)(C)OC(=O)c1cc(Br)nc(Br)c1.CC(C)(C)OC(=O)c1cc(Br)nc(N2CCCCC2)c1.CC(C)(C)OC(=O)c1cc(Cc2cccnc2)nc(N2CCCCC2)c1.Nc1cccnc1.O=C(O)C(F)(F)F.O=C(O)c1cc(Nc2cccnc2)nc(N2CCCCC2)c1
InChIInChI=1S/C21H27N3O2.C16H18N4O2.C15H21BrN2O2.C10H11Br2NO2.C5H6N2.C5H11N.C2HF3O2/c1-21(2,3)26-20(25)17-13-18(12-16-8-7-9-22-15-16)23-19(14-17)24-10-5-4-6-11-24;21-16(22)12-9-14(18-13-5-4-6-17-11-13)19-15(10-12)20-7-2-1-3-8-20;1-15(2,3)20-14(19)11-9-12(16)17-13(10-11)18-7-5-4-6-8-18;1-10(2,3)15-9(14)6-4-7(11)13-8(12)5-6;6-5-2-1-3-7-4-5;1-2-4-6-5-3-1;3-2(4,5)1(6)7/h7-9,13-15H,4-6,10-12H2,1-3H3;4-6,9-11H,1-3,7-8H2,(H,18,19)(H,21,22);9-10H,4-8H2,1-3H3;4-5H,1-3H3;1-4H,6H2;6H,1-5H2;(H,6,7)
InChIKeyMYAFHXPVCSWQCZ-UHFFFAOYSA-N
MW1623.36 g/mol
LogP16.33
Rot. Bonds11

About tert-butyl 2-bromo-6-piperidin-1-ylpyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;tert-butyl 2-piperidin-1-yl-6-(pyridin-3-ylmethyl)pyridine-4-carboxylate;piperidine;2-piperidin-1-yl-6-(pyridin-3-ylamino)pyridine-4-carboxylic acid;pyridin-3-amine;2,2,2-trifluoroacetic acid

tert-butyl 2-bromo-6-piperidin-1-ylpyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;tert-butyl 2-piperidin-1-yl-6-(pyridin-3-ylmethyl)pyridine-4-carboxylate;piperidine;2-piperidin-1-yl-6-(pyridin-3-ylamino)pyridine-4-carboxylic acid;pyridin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 160824036) has the molecular formula C74H95Br3F3N13O10 and a molecular weight of 1623.36 g/mol. Its IUPAC name is tert-butyl 2-bromo-6-piperidin-1-ylpyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;tert-butyl 2-piperidin-1-yl-6-(pyridin-3-ylmethyl)pyridine-4-carboxylate;piperidine;2-piperidin-1-yl-6-(pyridin-3-ylamino)pyridine-4-carboxylic acid;pyridin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 2-bromo-6-piperidin-1-ylpyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;tert-butyl 2-piperidin-1-yl-6-(pyridin-3-ylmethyl)pyridine-4-carboxylate;piperidine;2-piperidin-1-yl-6-(pyridin-3-ylamino)pyridine-4-carboxylic acid;pyridin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID160824036
Molecular FormulaC74H95Br3F3N13O10
Molecular Weight1623.36 g/mol
Exact Mass1619.48
IUPAC Nametert-butyl 2-bromo-6-piperidin-1-ylpyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;tert-butyl 2-piperidin-1-yl-6-(pyridin-3-ylmethyl)pyridine-4-carboxylate;piperidine;2-piperidin-1-yl-6-(pyridin-3-ylamino)pyridine-4-carboxylic acid;pyridin-3-amine;2,2,2-trifluoroacetic acid
SMILESC1CCNCC1.CC(C)(C)OC(=O)c1cc(Br)nc(Br)c1.CC(C)(C)OC(=O)c1cc(Br)nc(N2CCCCC2)c1.CC(C)(C)OC(=O)c1cc(Cc2cccnc2)nc(N2CCCCC2)c1.Nc1cccnc1.O=C(O)C(F)(F)F.O=C(O)c1cc(Nc2cccnc2)nc(N2CCCCC2)c1
InChIInChI=1S/C21H27N3O2.C16H18N4O2.C15H21BrN2O2.C10H11Br2NO2.C5H6N2.C5H11N.C2HF3O2/c1-21(2,3)26-20(25)17-13-18(12-16-8-7-9-22-15-16)23-19(14-17)24-10-5-4-6-11-24;21-16(22)12-9-14(18-13-5-4-6-17-11-13)19-15(10-12)20-7-2-1-3-8-20;1-15(2,3)20-14(19)11-9-12(16)17-13(10-11)18-7-5-4-6-8-18;1-10(2,3)15-9(14)6-4-7(11)13-8(12)5-6;6-5-2-1-3-7-4-5;1-2-4-6-5-3-1;3-2(4,5)1(6)7/h7-9,13-15H,4-6,10-12H2,1-3H3;4-6,9-11H,1-3,7-8H2,(H,18,19)(H,21,22);9-10H,4-8H2,1-3H3;4-5H,1-3H3;1-4H,6H2;6H,1-5H2;(H,6,7)
InChIKeyMYAFHXPVCSWQCZ-UHFFFAOYSA-N
XLogP16.33
TPSA303.53 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds11
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001623.36
LogP ≤ 516.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 2-bromo-6-piperidin-1-ylpyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;tert-butyl 2-piperidin-1-yl-6-(pyridin-3-ylmethyl)pyridine-4-carboxylate;piperidine;2-piperidin-1-yl-6-(pyridin-3-ylamino)pyridine-4-carboxylic acid;pyridin-3-amine;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

Methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-piperidin-4-yl-3-(trifluoromethyl)pyridine
CID 158379652
Tert-butyl 2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-(cyclobutylmethyl)pyridine-4-carboxylic acid;methane;2,2,2-trifluoroacetic acid
CID 160839388
1-(5-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid;1-(5-bromo-3-fluoro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-4-carboxamide;1-[5-[(1R)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-3,6-dihydro-2H-pyridine-4-carboxamide;1-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-3,6-dihydro-2H-pyridine-4-carboxamide;1-(5-ethenyl-3-fluoro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-4-carboxamide;molecular fluorine;prop-1-ene
CID 161965837
Tert-butyl 5-bromo-2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]benzoate;tert-butyl 5-bromo-2-[(2-methyl-4-pyridinyl)carbamoyl]benzoate;tert-butyl 5-bromo-2-[(5-methyl-2-pyridinyl)carbamoyl]benzoate;tert-butyl 5-bromo-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoate;tert-butyl 5-bromo-2-(pyridin-3-ylcarbamoyl)benzoate;tert-butyl 2-[(6-methyl-2-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoate
CID 173546493
Tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-ethoxycarbonyl-5-methyl-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-ethoxycarbonyl-6-[2-(hexan-3-ylamino)-4-pyridinyl]-3-methyl-2-pyridinyl]piperazine-1-carboxylate
CID 143907905
Bis(carbon dioxide);deuterio(fluoro)methane;ethyl 2-bromo-6-(4-ethyl-2-pyridinyl)pyridine-4-carboxylate;ethyl 2-(4-ethyl-2-pyridinyl)-6-pyrimidin-2-ylpyridine-4-carboxylate;2-methylpyrimidine
CID 157196300
2-bromopyridine;N-hydroxy-4-[[pyrazin-2-yl(pyridin-2-yl)amino]methyl]benzamide;methane;methyl 4-[[pyrazin-2-yl(pyridin-2-yl)amino]methyl]benzoate;pyrazin-2-amine;N-pyridin-2-ylpyrazin-2-amine
CID 157831866
Sodium;deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;1-(5-methyl-2-pyridinyl)piperazine;bis(3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid);hydroxide
CID 157902369
4-Bromopyrimidine;bis(carbon dioxide);methyl 2-bromo-6-(4-methyl-2-pyridinyl)pyridine-4-carboxylate;methyl 2-(4-methyl-2-pyridinyl)-6-pyrimidin-4-ylpyridine-4-carboxylate;4-methylpyrimidine
CID 158192557
4-[[[4-(2-acetamido-4-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]-N-hydroxybenzamide;N-(4-bromo-2-pyridinyl)pyrazin-2-amine;2,4-dibromopyridine;methyl 4-[[[4-(2-amino-4-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate;methyl 4-[[(4-bromo-2-pyridinyl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-[[[4-[2-(2-oxopropyl)-4-pyridinyl]-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate;pyrazin-2-amine;hydrate
CID 158354078
4-bromobenzoic acid;4-bromo-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;ethane;6-(4-methylpiperazin-1-yl)pyridin-3-amine
CID 158371704
Sodium;deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;1-(5-methyl-2-pyridinyl)piperazine;3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;hydroxide
CID 158841828

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-6-piperidin-1-ylpyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;tert-butyl 2-piperidin-1-yl-6-(pyridin-3-ylmethyl)pyridine-4-carboxylate;piperidine;2-piperidin-1-yl-6-(pyridin-3-ylamino)pyridine-4-carboxylic acid;pyridin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 2-bromo-6-piperidin-1-ylpyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;tert-butyl 2-piperidin-1-yl-6-(pyridin-3-ylmethyl)pyridine-4-carboxylate;piperidine;2-piperidin-1-yl-6-(pyridin-3-ylamino)pyridine-4-carboxylic acid;pyridin-3-amine;2,2,2-trifluoroacetic acid (CID 160824036) is tert-butyl 2-bromo-6-piperidin-1-ylpyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;tert-butyl 2-piperidin-1-yl-6-(pyridin-3-ylmethyl)pyridine-4-carboxylate;piperidine;2-piperidin-1-yl-6-(pyridin-3-ylamino)pyridine-4-carboxylic acid;pyridin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 2-bromo-6-piperidin-1-ylpyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;tert-butyl 2-piperidin-1-yl-6-(pyridin-3-ylmethyl)pyridine-4-carboxylate;piperidine;2-piperidin-1-yl-6-(pyridin-3-ylamino)pyridine-4-carboxylic acid;pyridin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 2-bromo-6-piperidin-1-ylpyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;tert-butyl 2-piperidin-1-yl-6-(pyridin-3-ylmethyl)pyridine-4-carboxylate;piperidine;2-piperidin-1-yl-6-(pyridin-3-ylamino)pyridine-4-carboxylic acid;pyridin-3-amine;2,2,2-trifluoroacetic acid is C1CCNCC1.CC(C)(C)OC(=O)c1cc(Br)nc(Br)c1.CC(C)(C)OC(=O)c1cc(Br)nc(N2CCCCC2)c1.CC(C)(C)OC(=O)c1cc(Cc2cccnc2)nc(N2CCCCC2)c1.Nc1cccnc1.O=C(O)C(F)(F)F.O=C(O)c1cc(Nc2cccnc2)nc(N2CCCCC2)c1.
What is the InChIKey of tert-butyl 2-bromo-6-piperidin-1-ylpyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;tert-butyl 2-piperidin-1-yl-6-(pyridin-3-ylmethyl)pyridine-4-carboxylate;piperidine;2-piperidin-1-yl-6-(pyridin-3-ylamino)pyridine-4-carboxylic acid;pyridin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is MYAFHXPVCSWQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2.C16H18N4O2.C15H21BrN2O2.C10H11Br2NO2.C5H6N2.C5H11N.C2HF3O2/c1-21(2,3)26-20(25)17-13-18(12-16-8-7-9-22-15-16)23-19(14-17)24-10-5-4-6-11-24;21-16(22)12-9-14(18-13-5-4-6-17-11-13)19-15(10-12)20-7-2-1-3-8-20;1-15(2,3)20-14(19)11-9-12(16)17-13(10-11)18-7-5-4-6-8-18;1-10(2,3)15-9(14)6-4-7(11)13-8(12)5-6;6-5-2-1-3-7-4-5;1-2-4-6-5-3-1;3-2(4,5)1(6)7/h7-9,13-15H,4-6,10-12H2,1-3H3;4-6,9-11H,1-3,7-8H2,(H,18,19)(H,21,22);9-10H,4-8H2,1-3H3;4-5H,1-3H3;1-4H,6H2;6H,1-5H2;(H,6,7).
What are the key properties of tert-butyl 2-bromo-6-piperidin-1-ylpyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;tert-butyl 2-piperidin-1-yl-6-(pyridin-3-ylmethyl)pyridine-4-carboxylate;piperidine;2-piperidin-1-yl-6-(pyridin-3-ylamino)pyridine-4-carboxylic acid;pyridin-3-amine;2,2,2-trifluoroacetic acid?
tert-butyl 2-bromo-6-piperidin-1-ylpyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;tert-butyl 2-piperidin-1-yl-6-(pyridin-3-ylmethyl)pyridine-4-carboxylate;piperidine;2-piperidin-1-yl-6-(pyridin-3-ylamino)pyridine-4-carboxylic acid;pyridin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 1623.36 g/mol, XLogP of 16.33, 11 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-6-piperidin-1-ylpyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;tert-butyl 2-piperidin-1-yl-6-(pyridin-3-ylmethyl)pyridine-4-carboxylate;piperidine;2-piperidin-1-yl-6-(pyridin-3-ylamino)pyridine-4-carboxylic acid;pyridin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160824036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).