2-chloro-6-methylpyridine-3-carboxylic acid;methyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate;methyl 2-chloro-6-methylpyridine-3-carboxylate;methyl 2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate

C41H45BrCl2F4N6O8 — CID 158139582

IUPAC2-chloro-6-methylpyridine-3-carboxylic acid;methyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate;methyl 2-chloro-6-methylpyridine-3-carboxylate;methyl 2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(C)nc1N1CCC(F)(F)CC1.COC(=O)c1ccc(C)nc1Cl.COC(=O)c1ccc(C)nc1N1CCC(F)(F)CC1.Cc1ccc(C(=O)O)c(Cl)n1
InChIInChI=1S/C13H15BrF2N2O2.C13H16F2N2O2.C8H8ClNO2.C7H6ClNO2/c1-8-10(14)7-9(12(19)20-2)11(17-8)18-5-3-13(15,16)4-6-18;1-9-3-4-10(12(18)19-2)11(16-9)17-7-5-13(14,15)6-8-17;1-5-3-4-6(7(9)10-5)8(11)12-2;1-4-2-3-5(7(10)11)6(8)9-4/h7H,3-6H2,1-2H3;3-4H,5-8H2,1-2H3;3-4H,1-2H3;2-3H,1H3,(H,10,11)
InChIKeyFTTUMJQYDOPHLA-UHFFFAOYSA-N
MW976.65 g/mol
LogP9.16
Rot. Bonds6

About 2-chloro-6-methylpyridine-3-carboxylic acid;methyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate;methyl 2-chloro-6-methylpyridine-3-carboxylate;methyl 2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate

2-chloro-6-methylpyridine-3-carboxylic acid;methyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate;methyl 2-chloro-6-methylpyridine-3-carboxylate;methyl 2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate (PubChem CID 158139582) has the molecular formula C41H45BrCl2F4N6O8 and a molecular weight of 976.65 g/mol. Its IUPAC name is 2-chloro-6-methylpyridine-3-carboxylic acid;methyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate;methyl 2-chloro-6-methylpyridine-3-carboxylate;methyl 2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate.

Molecular Properties

Compound Name2-chloro-6-methylpyridine-3-carboxylic acid;methyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate;methyl 2-chloro-6-methylpyridine-3-carboxylate;methyl 2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate
PubChem CID158139582
Molecular FormulaC41H45BrCl2F4N6O8
Molecular Weight976.65 g/mol
Exact Mass974.18
IUPAC Name2-chloro-6-methylpyridine-3-carboxylic acid;methyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate;methyl 2-chloro-6-methylpyridine-3-carboxylate;methyl 2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(C)nc1N1CCC(F)(F)CC1.COC(=O)c1ccc(C)nc1Cl.COC(=O)c1ccc(C)nc1N1CCC(F)(F)CC1.Cc1ccc(C(=O)O)c(Cl)n1
InChIInChI=1S/C13H15BrF2N2O2.C13H16F2N2O2.C8H8ClNO2.C7H6ClNO2/c1-8-10(14)7-9(12(19)20-2)11(17-8)18-5-3-13(15,16)4-6-18;1-9-3-4-10(12(18)19-2)11(16-9)17-7-5-13(14,15)6-8-17;1-5-3-4-6(7(9)10-5)8(11)12-2;1-4-2-3-5(7(10)11)6(8)9-4/h7H,3-6H2,1-2H3;3-4H,5-8H2,1-2H3;3-4H,1-2H3;2-3H,1H3,(H,10,11)
InChIKeyFTTUMJQYDOPHLA-UHFFFAOYSA-N
XLogP9.16
TPSA174.24 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.65
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-chloro-6-methylpyridine-3-carboxylic acid;methyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate;methyl 2-chloro-6-methylpyridine-3-carboxylate;methyl 2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate with MolForge

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Related Compounds

[6-(3-Azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methanol;3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate
CID 160607398

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methylpyridine-3-carboxylic acid;methyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate;methyl 2-chloro-6-methylpyridine-3-carboxylate;methyl 2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate?
The IUPAC name of 2-chloro-6-methylpyridine-3-carboxylic acid;methyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate;methyl 2-chloro-6-methylpyridine-3-carboxylate;methyl 2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate (CID 158139582) is 2-chloro-6-methylpyridine-3-carboxylic acid;methyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate;methyl 2-chloro-6-methylpyridine-3-carboxylate;methyl 2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate.
What is the SMILES notation for 2-chloro-6-methylpyridine-3-carboxylic acid;methyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate;methyl 2-chloro-6-methylpyridine-3-carboxylate;methyl 2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate?
The canonical SMILES for 2-chloro-6-methylpyridine-3-carboxylic acid;methyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate;methyl 2-chloro-6-methylpyridine-3-carboxylate;methyl 2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate is COC(=O)c1cc(Br)c(C)nc1N1CCC(F)(F)CC1.COC(=O)c1ccc(C)nc1Cl.COC(=O)c1ccc(C)nc1N1CCC(F)(F)CC1.Cc1ccc(C(=O)O)c(Cl)n1.
What is the InChIKey of 2-chloro-6-methylpyridine-3-carboxylic acid;methyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate;methyl 2-chloro-6-methylpyridine-3-carboxylate;methyl 2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate?
The InChIKey is FTTUMJQYDOPHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2N2O2.C13H16F2N2O2.C8H8ClNO2.C7H6ClNO2/c1-8-10(14)7-9(12(19)20-2)11(17-8)18-5-3-13(15,16)4-6-18;1-9-3-4-10(12(18)19-2)11(16-9)17-7-5-13(14,15)6-8-17;1-5-3-4-6(7(9)10-5)8(11)12-2;1-4-2-3-5(7(10)11)6(8)9-4/h7H,3-6H2,1-2H3;3-4H,5-8H2,1-2H3;3-4H,1-2H3;2-3H,1H3,(H,10,11).
What are the key properties of 2-chloro-6-methylpyridine-3-carboxylic acid;methyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate;methyl 2-chloro-6-methylpyridine-3-carboxylate;methyl 2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate?
2-chloro-6-methylpyridine-3-carboxylic acid;methyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate;methyl 2-chloro-6-methylpyridine-3-carboxylate;methyl 2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate has a molecular weight of 976.65 g/mol, XLogP of 9.16, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methylpyridine-3-carboxylic acid;methyl 5-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate;methyl 2-chloro-6-methylpyridine-3-carboxylate;methyl 2-(4,4-difluoropiperidin-1-yl)-6-methylpyridine-3-carboxylate is sourced from PubChem (CID 158139582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).