tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate

C52H74F2N12O10 — CID 159403274

IUPACtert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
SMILESC=Cc1nc(C(=O)NC)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.CNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)F)n1.CNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C=O)n1
InChIInChI=1S/C18H26N4O3.C17H24F2N4O3.C17H24N4O4/c1-6-13-15(8-7-14(20-13)16(23)19-5)21-9-11-22(12-10-21)17(24)25-18(2,3)4;1-17(2,3)26-16(25)23-9-7-22(8-10-23)12-6-5-11(15(24)20-4)21-13(12)14(18)19;1-17(2,3)25-16(24)21-9-7-20(8-10-21)14-6-5-12(15(23)18-4)19-13(14)11-22/h6-8H,1,9-12H2,2-5H3,(H,19,23);5-6,14H,7-10H2,1-4H3,(H,20,24);5-6,11H,7-10H2,1-4H3,(H,18,23)
InChIKeyLNPYATZEVBGOLX-UHFFFAOYSA-N
MW1065.23 g/mol
LogP5.89
Rot. Bonds9

About tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 159403274) has the molecular formula C52H74F2N12O10 and a molecular weight of 1065.23 g/mol. Its IUPAC name is tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
PubChem CID159403274
Molecular FormulaC52H74F2N12O10
Molecular Weight1065.23 g/mol
Exact Mass1064.56
IUPAC Nametert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
SMILESC=Cc1nc(C(=O)NC)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.CNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)F)n1.CNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C=O)n1
InChIInChI=1S/C18H26N4O3.C17H24F2N4O3.C17H24N4O4/c1-6-13-15(8-7-14(20-13)16(23)19-5)21-9-11-22(12-10-21)17(24)25-18(2,3)4;1-17(2,3)26-16(25)23-9-7-22(8-10-23)12-6-5-11(15(24)20-4)21-13(12)14(18)19;1-17(2,3)25-16(24)21-9-7-20(8-10-21)14-6-5-12(15(23)18-4)19-13(14)11-22/h6-8H,1,9-12H2,2-5H3,(H,19,23);5-6,14H,7-10H2,1-4H3,(H,20,24);5-6,11H,7-10H2,1-4H3,(H,18,23)
InChIKeyLNPYATZEVBGOLX-UHFFFAOYSA-N
XLogP5.89
TPSA241.38 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.23
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1,1-Dimethylethyl 4-[6-[(methylamino)carbonyl]-2-(trifluoromethyl)-3-pyridinyl]-1-piperazinecarboxylate
CID 155586920
1,1-Dimethylethyl 4-[2-(difluoromethyl)-6-[(methylamino)carbonyl]-3-pyridinyl]-1-piperazinecarboxylate
CID 155586984
dicesium;tert-butyl 6-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2,2,2-trifluoroethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate;tert-butyl 6-[[(S)-tert-butylsulfinyl]iminomethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate;tert-butyl 6-formyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate;hydride;(S)-2-methylpropane-2-sulfinamide;oxido formate;(1S)-2,2,2-trifluoro-1-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethanamine
CID 160276800
Tert-butyl 5-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 176311354
1,1-Dimethylethyl 4-[2-formyl-6-[(methylamino)carbonyl]-3-pyridinyl]-1-piperazinecarboxylate
CID 155587006
Acetyl acetate;5-(4-acetylpiperazin-1-yl)pyridine-2-carbaldehyde;tert-butyl 4-(6-formyl-3-pyridinyl)piperazine-1-carboxylate;5-piperazin-1-ylpyridine-2-carbaldehyde
CID 159216756
6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-(difluoromethyl)-5-[4-[(2-ethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
CID 164972038
7-cyano-5-[[1-[3-cyano-6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1H-1,5-naphthyridin-4-yl]-4-methylpiperidin-4-yl]oxymethyl]-8-[4-[[3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-6-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2-oxo-1,5-naphthyridin-1-yl]methoxy]-4-methylpiperidin-1-yl]-6-oxo-N-(2-pyrrolidin-1-ylethyl)-1,5-naphthyridine-2-carboxamide
CID 166986119
tert-butyl 4-[6-(ethylcarbamoyl)-2-fluoro-3-pyridinyl]piperazine-1-carboxylate;N-ethyl-6-fluoro-5-piperazin-1-ylpyridine-2-carboxamide
CID 169720424
Tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
CID 169736028
tert-butyl 4-[2-methyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide
CID 175868056
Tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;osmium
CID 175912511

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate (CID 159403274) is tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate is C=Cc1nc(C(=O)NC)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.CNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)F)n1.CNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C=O)n1.
What is the InChIKey of tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is LNPYATZEVBGOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3.C17H24F2N4O3.C17H24N4O4/c1-6-13-15(8-7-14(20-13)16(23)19-5)21-9-11-22(12-10-21)17(24)25-18(2,3)4;1-17(2,3)26-16(25)23-9-7-22(8-10-23)12-6-5-11(15(24)20-4)21-13(12)14(18)19;1-17(2,3)25-16(24)21-9-7-20(8-10-21)14-6-5-12(15(23)18-4)19-13(14)11-22/h6-8H,1,9-12H2,2-5H3,(H,19,23);5-6,14H,7-10H2,1-4H3,(H,20,24);5-6,11H,7-10H2,1-4H3,(H,18,23).
What are the key properties of tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 1065.23 g/mol, XLogP of 5.89, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 159403274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).