2-(2-chloro-3,6-difluorophenyl)acetic acid;methyl 4-chloro-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]-6-methylpyridine-3-carboxylate;methyl 4-chloro-6-methyl-2-(methylamino)pyridine-3-carboxylate

C34H30Cl4F4N4O7 — CID 157467687

IUPAC2-(2-chloro-3,6-difluorophenyl)acetic acid;methyl 4-chloro-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]-6-methylpyridine-3-carboxylate;methyl 4-chloro-6-methyl-2-(methylamino)pyridine-3-carboxylate
SMILESCNc1nc(C)cc(Cl)c1C(=O)OC.COC(=O)c1c(Cl)cc(C)nc1N(C)C(=O)Cc1c(F)ccc(F)c1Cl.O=C(O)Cc1c(F)ccc(F)c1Cl
InChIInChI=1S/C17H14Cl2F2N2O3.C9H11ClN2O2.C8H5ClF2O2/c1-8-6-10(18)14(17(25)26-3)16(22-8)23(2)13(24)7-9-11(20)4-5-12(21)15(9)19;1-5-4-6(10)7(9(13)14-3)8(11-2)12-5;9-8-4(3-7(12)13)5(10)1-2-6(8)11/h4-6H,7H2,1-3H3;4H,1-3H3,(H,11,12);1-2H,3H2,(H,12,13)
InChIKeyBURAQXGZSUWGLO-UHFFFAOYSA-N
MW824.44 g/mol
LogP8.08
Rot. Bonds8

About 2-(2-chloro-3,6-difluorophenyl)acetic acid;methyl 4-chloro-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]-6-methylpyridine-3-carboxylate;methyl 4-chloro-6-methyl-2-(methylamino)pyridine-3-carboxylate

2-(2-chloro-3,6-difluorophenyl)acetic acid;methyl 4-chloro-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]-6-methylpyridine-3-carboxylate;methyl 4-chloro-6-methyl-2-(methylamino)pyridine-3-carboxylate (PubChem CID 157467687) has the molecular formula C34H30Cl4F4N4O7 and a molecular weight of 824.44 g/mol. Its IUPAC name is 2-(2-chloro-3,6-difluorophenyl)acetic acid;methyl 4-chloro-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]-6-methylpyridine-3-carboxylate;methyl 4-chloro-6-methyl-2-(methylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Name2-(2-chloro-3,6-difluorophenyl)acetic acid;methyl 4-chloro-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]-6-methylpyridine-3-carboxylate;methyl 4-chloro-6-methyl-2-(methylamino)pyridine-3-carboxylate
PubChem CID157467687
Molecular FormulaC34H30Cl4F4N4O7
Molecular Weight824.44 g/mol
Exact Mass822.08
IUPAC Name2-(2-chloro-3,6-difluorophenyl)acetic acid;methyl 4-chloro-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]-6-methylpyridine-3-carboxylate;methyl 4-chloro-6-methyl-2-(methylamino)pyridine-3-carboxylate
SMILESCNc1nc(C)cc(Cl)c1C(=O)OC.COC(=O)c1c(Cl)cc(C)nc1N(C)C(=O)Cc1c(F)ccc(F)c1Cl.O=C(O)Cc1c(F)ccc(F)c1Cl
InChIInChI=1S/C17H14Cl2F2N2O3.C9H11ClN2O2.C8H5ClF2O2/c1-8-6-10(18)14(17(25)26-3)16(22-8)23(2)13(24)7-9-11(20)4-5-12(21)15(9)19;1-5-4-6(10)7(9(13)14-3)8(11-2)12-5;9-8-4(3-7(12)13)5(10)1-2-6(8)11/h4-6H,7H2,1-3H3;4H,1-3H3,(H,11,12);1-2H,3H2,(H,12,13)
InChIKeyBURAQXGZSUWGLO-UHFFFAOYSA-N
XLogP8.08
TPSA148.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.44
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3,6-difluorophenyl)acetic acid;methyl 4-chloro-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]-6-methylpyridine-3-carboxylate;methyl 4-chloro-6-methyl-2-(methylamino)pyridine-3-carboxylate?
The IUPAC name of 2-(2-chloro-3,6-difluorophenyl)acetic acid;methyl 4-chloro-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]-6-methylpyridine-3-carboxylate;methyl 4-chloro-6-methyl-2-(methylamino)pyridine-3-carboxylate (CID 157467687) is 2-(2-chloro-3,6-difluorophenyl)acetic acid;methyl 4-chloro-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]-6-methylpyridine-3-carboxylate;methyl 4-chloro-6-methyl-2-(methylamino)pyridine-3-carboxylate.
What is the SMILES notation for 2-(2-chloro-3,6-difluorophenyl)acetic acid;methyl 4-chloro-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]-6-methylpyridine-3-carboxylate;methyl 4-chloro-6-methyl-2-(methylamino)pyridine-3-carboxylate?
The canonical SMILES for 2-(2-chloro-3,6-difluorophenyl)acetic acid;methyl 4-chloro-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]-6-methylpyridine-3-carboxylate;methyl 4-chloro-6-methyl-2-(methylamino)pyridine-3-carboxylate is CNc1nc(C)cc(Cl)c1C(=O)OC.COC(=O)c1c(Cl)cc(C)nc1N(C)C(=O)Cc1c(F)ccc(F)c1Cl.O=C(O)Cc1c(F)ccc(F)c1Cl.
What is the InChIKey of 2-(2-chloro-3,6-difluorophenyl)acetic acid;methyl 4-chloro-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]-6-methylpyridine-3-carboxylate;methyl 4-chloro-6-methyl-2-(methylamino)pyridine-3-carboxylate?
The InChIKey is BURAQXGZSUWGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F2N2O3.C9H11ClN2O2.C8H5ClF2O2/c1-8-6-10(18)14(17(25)26-3)16(22-8)23(2)13(24)7-9-11(20)4-5-12(21)15(9)19;1-5-4-6(10)7(9(13)14-3)8(11-2)12-5;9-8-4(3-7(12)13)5(10)1-2-6(8)11/h4-6H,7H2,1-3H3;4H,1-3H3,(H,11,12);1-2H,3H2,(H,12,13).
What are the key properties of 2-(2-chloro-3,6-difluorophenyl)acetic acid;methyl 4-chloro-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]-6-methylpyridine-3-carboxylate;methyl 4-chloro-6-methyl-2-(methylamino)pyridine-3-carboxylate?
2-(2-chloro-3,6-difluorophenyl)acetic acid;methyl 4-chloro-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]-6-methylpyridine-3-carboxylate;methyl 4-chloro-6-methyl-2-(methylamino)pyridine-3-carboxylate has a molecular weight of 824.44 g/mol, XLogP of 8.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3,6-difluorophenyl)acetic acid;methyl 4-chloro-2-[[2-(2-chloro-3,6-difluorophenyl)acetyl]-methylamino]-6-methylpyridine-3-carboxylate;methyl 4-chloro-6-methyl-2-(methylamino)pyridine-3-carboxylate is sourced from PubChem (CID 157467687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).