tert-butyl N-(6-ethyl-5-fluoro-3-pyridinyl)carbamate;6-ethyl-5-fluoropyridin-3-amine;6-ethyl-5-fluoropyridine-3-carboxylic acid;methyl 2-chloro-6-ethenyl-5-fluoropyridine-3-carboxylate;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;methyl 6-ethyl-5-fluoropyridine-3-carboxylate

C52H55Cl3F6N8O10 — CID 159418204

IUPACtert-butyl N-(6-ethyl-5-fluoro-3-pyridinyl)carbamate;6-ethyl-5-fluoropyridin-3-amine;6-ethyl-5-fluoropyridine-3-carboxylic acid;methyl 2-chloro-6-ethenyl-5-fluoropyridine-3-carboxylate;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;methyl 6-ethyl-5-fluoropyridine-3-carboxylate
SMILESC=Cc1nc(Cl)c(C(=O)OC)cc1F.CCc1ncc(C(=O)O)cc1F.CCc1ncc(C(=O)OC)cc1F.CCc1ncc(N)cc1F.CCc1ncc(NC(=O)OC(C)(C)C)cc1F.COC(=O)c1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C12H17FN2O2.C9H7ClFNO2.C9H10FNO2.C8H8FNO2.C7H4Cl2FNO2.C7H9FN2/c1-5-10-9(13)6-8(7-14-10)15-11(16)17-12(2,3)4;1-3-7-6(11)4-5(8(10)12-7)9(13)14-2;1-3-8-7(10)4-6(5-11-8)9(12)13-2;1-2-7-6(9)3-5(4-10-7)8(11)12;1-13-7(12)3-2-4(10)6(9)11-5(3)8;1-2-7-6(8)3-5(9)4-10-7/h6-7H,5H2,1-4H3,(H,15,16);3-4H,1H2,2H3;4-5H,3H2,1-2H3;3-4H,2H2,1H3,(H,11,12);2H,1H3;3-4H,2,9H2,1H3
InChIKeyLPKWASIIFNVTGF-UHFFFAOYSA-N
MW1172.40 g/mol
LogP12.16
Rot. Bonds10

About tert-butyl N-(6-ethyl-5-fluoro-3-pyridinyl)carbamate;6-ethyl-5-fluoropyridin-3-amine;6-ethyl-5-fluoropyridine-3-carboxylic acid;methyl 2-chloro-6-ethenyl-5-fluoropyridine-3-carboxylate;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;methyl 6-ethyl-5-fluoropyridine-3-carboxylate

tert-butyl N-(6-ethyl-5-fluoro-3-pyridinyl)carbamate;6-ethyl-5-fluoropyridin-3-amine;6-ethyl-5-fluoropyridine-3-carboxylic acid;methyl 2-chloro-6-ethenyl-5-fluoropyridine-3-carboxylate;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;methyl 6-ethyl-5-fluoropyridine-3-carboxylate (PubChem CID 159418204) has the molecular formula C52H55Cl3F6N8O10 and a molecular weight of 1172.40 g/mol. Its IUPAC name is tert-butyl N-(6-ethyl-5-fluoro-3-pyridinyl)carbamate;6-ethyl-5-fluoropyridin-3-amine;6-ethyl-5-fluoropyridine-3-carboxylic acid;methyl 2-chloro-6-ethenyl-5-fluoropyridine-3-carboxylate;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;methyl 6-ethyl-5-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl N-(6-ethyl-5-fluoro-3-pyridinyl)carbamate;6-ethyl-5-fluoropyridin-3-amine;6-ethyl-5-fluoropyridine-3-carboxylic acid;methyl 2-chloro-6-ethenyl-5-fluoropyridine-3-carboxylate;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;methyl 6-ethyl-5-fluoropyridine-3-carboxylate
PubChem CID159418204
Molecular FormulaC52H55Cl3F6N8O10
Molecular Weight1172.40 g/mol
Exact Mass1170.30
IUPAC Nametert-butyl N-(6-ethyl-5-fluoro-3-pyridinyl)carbamate;6-ethyl-5-fluoropyridin-3-amine;6-ethyl-5-fluoropyridine-3-carboxylic acid;methyl 2-chloro-6-ethenyl-5-fluoropyridine-3-carboxylate;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;methyl 6-ethyl-5-fluoropyridine-3-carboxylate
SMILESC=Cc1nc(Cl)c(C(=O)OC)cc1F.CCc1ncc(C(=O)O)cc1F.CCc1ncc(C(=O)OC)cc1F.CCc1ncc(N)cc1F.CCc1ncc(NC(=O)OC(C)(C)C)cc1F.COC(=O)c1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C12H17FN2O2.C9H7ClFNO2.C9H10FNO2.C8H8FNO2.C7H4Cl2FNO2.C7H9FN2/c1-5-10-9(13)6-8(7-14-10)15-11(16)17-12(2,3)4;1-3-7-6(11)4-5(8(10)12-7)9(13)14-2;1-3-8-7(10)4-6(5-11-8)9(12)13-2;1-2-7-6(9)3-5(4-10-7)8(11)12;1-13-7(12)3-2-4(10)6(9)11-5(3)8;1-2-7-6(8)3-5(9)4-10-7/h6-7H,5H2,1-4H3,(H,15,16);3-4H,1H2,2H3;4-5H,3H2,1-2H3;3-4H,2H2,1H3,(H,11,12);2H,1H3;3-4H,2,9H2,1H3
InChIKeyLPKWASIIFNVTGF-UHFFFAOYSA-N
XLogP12.16
TPSA257.89 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001172.40
LogP ≤ 512.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl N-(6-ethyl-5-fluoro-3-pyridinyl)carbamate;6-ethyl-5-fluoropyridin-3-amine;6-ethyl-5-fluoropyridine-3-carboxylic acid;methyl 2-chloro-6-ethenyl-5-fluoropyridine-3-carboxylate;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;methyl 6-ethyl-5-fluoropyridine-3-carboxylate with MolForge

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Related Compounds

6-Chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
CID 157621405
methane;6-pyrazin-2-ylpyridine-3-carboxylic acid;6-pyrazin-2-yl-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-3-carboxamide;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine
CID 159136642
2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-6-[(2,2,2-trifluoroethylamino)methyl]pyridine-3-carboxamide;N-[4-chloro-3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[4-chloro-3-[5-(methylcarbamoyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;methyl 6-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]pyridine-3-carboxylate
CID 160033510
2-aminoacetic acid;2-amino-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;1-benzylpiperazine;tert-butyl N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-(2-oxo-2-piperazin-1-ylethyl)carbamate;tert-butyl N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]carbamate;ethyl 6-chloropyridine-3-carboxylate;ethyl 6-phenylpyridine-3-carboxylate;methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-6-phenylpyridine-3-carboxamide;phenylboronic acid;6-phenylpyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid;2-(trifluoromethyl)benzoic acid;1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one
CID 160372246
2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[(2,2,2-trifluoroethylamino)methyl]benzamide;N-[4-chloro-3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[4-chloro-3-[5-(methylcarbamoyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;methyl 6-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]pyridine-3-carboxylate
CID 160836309
6-[3-[(1R)-1-aminoethyl]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate
CID 175807861
6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylic acid;methyl 6-[3-[(1R)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]pyridine-3-carboxylate
CID 175807968
Methyl 5-[(tert-butoxycarbonyl)amino]-6'-chloro-2,3'-bipyridine-5'-carboxylate
CID 86624142
Tert-butyl 4-[(6-chloro-3-formyl-1,5-naphthyridin-4-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-chloro-3-(hydroxymethyl)-1,5-naphthyridin-4-yl]amino]piperidine-1-carboxylate;dioxomanganese
CID 157072585
CID 157487542
CID 157487542
[6-Chloro-4-(pyridin-3-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;pyridin-3-amine
CID 158220450
Cyclohexanamine;ethyl 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,5-naphthyridine-3-carboxylate;ethyl 4,6-dichloro-1,5-naphthyridine-3-carboxylate
CID 158243940

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-ethyl-5-fluoro-3-pyridinyl)carbamate;6-ethyl-5-fluoropyridin-3-amine;6-ethyl-5-fluoropyridine-3-carboxylic acid;methyl 2-chloro-6-ethenyl-5-fluoropyridine-3-carboxylate;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;methyl 6-ethyl-5-fluoropyridine-3-carboxylate?
The IUPAC name of tert-butyl N-(6-ethyl-5-fluoro-3-pyridinyl)carbamate;6-ethyl-5-fluoropyridin-3-amine;6-ethyl-5-fluoropyridine-3-carboxylic acid;methyl 2-chloro-6-ethenyl-5-fluoropyridine-3-carboxylate;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;methyl 6-ethyl-5-fluoropyridine-3-carboxylate (CID 159418204) is tert-butyl N-(6-ethyl-5-fluoro-3-pyridinyl)carbamate;6-ethyl-5-fluoropyridin-3-amine;6-ethyl-5-fluoropyridine-3-carboxylic acid;methyl 2-chloro-6-ethenyl-5-fluoropyridine-3-carboxylate;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;methyl 6-ethyl-5-fluoropyridine-3-carboxylate.
What is the SMILES notation for tert-butyl N-(6-ethyl-5-fluoro-3-pyridinyl)carbamate;6-ethyl-5-fluoropyridin-3-amine;6-ethyl-5-fluoropyridine-3-carboxylic acid;methyl 2-chloro-6-ethenyl-5-fluoropyridine-3-carboxylate;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;methyl 6-ethyl-5-fluoropyridine-3-carboxylate?
The canonical SMILES for tert-butyl N-(6-ethyl-5-fluoro-3-pyridinyl)carbamate;6-ethyl-5-fluoropyridin-3-amine;6-ethyl-5-fluoropyridine-3-carboxylic acid;methyl 2-chloro-6-ethenyl-5-fluoropyridine-3-carboxylate;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;methyl 6-ethyl-5-fluoropyridine-3-carboxylate is C=Cc1nc(Cl)c(C(=O)OC)cc1F.CCc1ncc(C(=O)O)cc1F.CCc1ncc(C(=O)OC)cc1F.CCc1ncc(N)cc1F.CCc1ncc(NC(=O)OC(C)(C)C)cc1F.COC(=O)c1cc(F)c(Cl)nc1Cl.
What is the InChIKey of tert-butyl N-(6-ethyl-5-fluoro-3-pyridinyl)carbamate;6-ethyl-5-fluoropyridin-3-amine;6-ethyl-5-fluoropyridine-3-carboxylic acid;methyl 2-chloro-6-ethenyl-5-fluoropyridine-3-carboxylate;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;methyl 6-ethyl-5-fluoropyridine-3-carboxylate?
The InChIKey is LPKWASIIFNVTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2.C9H7ClFNO2.C9H10FNO2.C8H8FNO2.C7H4Cl2FNO2.C7H9FN2/c1-5-10-9(13)6-8(7-14-10)15-11(16)17-12(2,3)4;1-3-7-6(11)4-5(8(10)12-7)9(13)14-2;1-3-8-7(10)4-6(5-11-8)9(12)13-2;1-2-7-6(9)3-5(4-10-7)8(11)12;1-13-7(12)3-2-4(10)6(9)11-5(3)8;1-2-7-6(8)3-5(9)4-10-7/h6-7H,5H2,1-4H3,(H,15,16);3-4H,1H2,2H3;4-5H,3H2,1-2H3;3-4H,2H2,1H3,(H,11,12);2H,1H3;3-4H,2,9H2,1H3.
What are the key properties of tert-butyl N-(6-ethyl-5-fluoro-3-pyridinyl)carbamate;6-ethyl-5-fluoropyridin-3-amine;6-ethyl-5-fluoropyridine-3-carboxylic acid;methyl 2-chloro-6-ethenyl-5-fluoropyridine-3-carboxylate;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;methyl 6-ethyl-5-fluoropyridine-3-carboxylate?
tert-butyl N-(6-ethyl-5-fluoro-3-pyridinyl)carbamate;6-ethyl-5-fluoropyridin-3-amine;6-ethyl-5-fluoropyridine-3-carboxylic acid;methyl 2-chloro-6-ethenyl-5-fluoropyridine-3-carboxylate;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;methyl 6-ethyl-5-fluoropyridine-3-carboxylate has a molecular weight of 1172.40 g/mol, XLogP of 12.16, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-ethyl-5-fluoro-3-pyridinyl)carbamate;6-ethyl-5-fluoropyridin-3-amine;6-ethyl-5-fluoropyridine-3-carboxylic acid;methyl 2-chloro-6-ethenyl-5-fluoropyridine-3-carboxylate;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;methyl 6-ethyl-5-fluoropyridine-3-carboxylate is sourced from PubChem (CID 159418204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).