2,6-difluoro-3-(trifluoromethyl)benzoic acid;methyl 5-aminopyridine-2-carboxylate;methyl 5-[[2,6-difluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate

C30H20F10N4O7 — CID 159936218

IUPAC2,6-difluoro-3-(trifluoromethyl)benzoic acid;methyl 5-aminopyridine-2-carboxylate;methyl 5-[[2,6-difluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N)cn1.COC(=O)c1ccc(NC(=O)c2c(F)ccc(C(F)(F)F)c2F)cn1.O=C(O)c1c(F)ccc(C(F)(F)F)c1F
InChIInChI=1S/C15H9F5N2O3.C8H3F5O2.C7H8N2O2/c1-25-14(24)10-5-2-7(6-21-10)22-13(23)11-9(16)4-3-8(12(11)17)15(18,19)20;9-4-2-1-3(8(11,12)13)6(10)5(4)7(14)15;1-11-7(10)6-3-2-5(8)4-9-6/h2-6H,1H3,(H,22,23);1-2H,(H,14,15);2-4H,8H2,1H3
InChIKeyOAHAFAUTHPPZMY-UHFFFAOYSA-N
MW738.49 g/mol
LogP6.55
Rot. Bonds5

About 2,6-difluoro-3-(trifluoromethyl)benzoic acid;methyl 5-aminopyridine-2-carboxylate;methyl 5-[[2,6-difluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate

2,6-difluoro-3-(trifluoromethyl)benzoic acid;methyl 5-aminopyridine-2-carboxylate;methyl 5-[[2,6-difluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate (PubChem CID 159936218) has the molecular formula C30H20F10N4O7 and a molecular weight of 738.49 g/mol. Its IUPAC name is 2,6-difluoro-3-(trifluoromethyl)benzoic acid;methyl 5-aminopyridine-2-carboxylate;methyl 5-[[2,6-difluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Name2,6-difluoro-3-(trifluoromethyl)benzoic acid;methyl 5-aminopyridine-2-carboxylate;methyl 5-[[2,6-difluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate
PubChem CID159936218
Molecular FormulaC30H20F10N4O7
Molecular Weight738.49 g/mol
Exact Mass738.12
IUPAC Name2,6-difluoro-3-(trifluoromethyl)benzoic acid;methyl 5-aminopyridine-2-carboxylate;methyl 5-[[2,6-difluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N)cn1.COC(=O)c1ccc(NC(=O)c2c(F)ccc(C(F)(F)F)c2F)cn1.O=C(O)c1c(F)ccc(C(F)(F)F)c1F
InChIInChI=1S/C15H9F5N2O3.C8H3F5O2.C7H8N2O2/c1-25-14(24)10-5-2-7(6-21-10)22-13(23)11-9(16)4-3-8(12(11)17)15(18,19)20;9-4-2-1-3(8(11,12)13)6(10)5(4)7(14)15;1-11-7(10)6-3-2-5(8)4-9-6/h2-6H,1H3,(H,22,23);1-2H,(H,14,15);2-4H,8H2,1H3
InChIKeyOAHAFAUTHPPZMY-UHFFFAOYSA-N
XLogP6.55
TPSA170.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.49
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-(trifluoromethyl)benzoic acid;methyl 5-aminopyridine-2-carboxylate;methyl 5-[[2,6-difluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate?
The IUPAC name of 2,6-difluoro-3-(trifluoromethyl)benzoic acid;methyl 5-aminopyridine-2-carboxylate;methyl 5-[[2,6-difluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate (CID 159936218) is 2,6-difluoro-3-(trifluoromethyl)benzoic acid;methyl 5-aminopyridine-2-carboxylate;methyl 5-[[2,6-difluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for 2,6-difluoro-3-(trifluoromethyl)benzoic acid;methyl 5-aminopyridine-2-carboxylate;methyl 5-[[2,6-difluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate?
The canonical SMILES for 2,6-difluoro-3-(trifluoromethyl)benzoic acid;methyl 5-aminopyridine-2-carboxylate;methyl 5-[[2,6-difluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate is COC(=O)c1ccc(N)cn1.COC(=O)c1ccc(NC(=O)c2c(F)ccc(C(F)(F)F)c2F)cn1.O=C(O)c1c(F)ccc(C(F)(F)F)c1F.
What is the InChIKey of 2,6-difluoro-3-(trifluoromethyl)benzoic acid;methyl 5-aminopyridine-2-carboxylate;methyl 5-[[2,6-difluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate?
The InChIKey is OAHAFAUTHPPZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F5N2O3.C8H3F5O2.C7H8N2O2/c1-25-14(24)10-5-2-7(6-21-10)22-13(23)11-9(16)4-3-8(12(11)17)15(18,19)20;9-4-2-1-3(8(11,12)13)6(10)5(4)7(14)15;1-11-7(10)6-3-2-5(8)4-9-6/h2-6H,1H3,(H,22,23);1-2H,(H,14,15);2-4H,8H2,1H3.
What are the key properties of 2,6-difluoro-3-(trifluoromethyl)benzoic acid;methyl 5-aminopyridine-2-carboxylate;methyl 5-[[2,6-difluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate?
2,6-difluoro-3-(trifluoromethyl)benzoic acid;methyl 5-aminopyridine-2-carboxylate;methyl 5-[[2,6-difluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate has a molecular weight of 738.49 g/mol, XLogP of 6.55, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-(trifluoromethyl)benzoic acid;methyl 5-aminopyridine-2-carboxylate;methyl 5-[[2,6-difluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 159936218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).