2,6-difluoro-4-(trifluoromethyl)benzoic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate

C30H20F10N4O7 — CID 162052307

IUPAC2,6-difluoro-4-(trifluoromethyl)benzoic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(N)ccn1.COC(=O)c1cc(NC(=O)c2c(F)cc(C(F)(F)F)cc2F)ccn1.O=C(O)c1c(F)cc(C(F)(F)F)cc1F
InChIInChI=1S/C15H9F5N2O3.C8H3F5O2.C7H8N2O2/c1-25-14(24)11-6-8(2-3-21-11)22-13(23)12-9(16)4-7(5-10(12)17)15(18,19)20;9-4-1-3(8(11,12)13)2-5(10)6(4)7(14)15;1-11-7(10)6-4-5(8)2-3-9-6/h2-6H,1H3,(H,21,22,23);1-2H,(H,14,15);2-4H,1H3,(H2,8,9)
InChIKeyYYRZLHGRVANZKG-UHFFFAOYSA-N
MW738.49 g/mol
LogP6.55
Rot. Bonds5

About 2,6-difluoro-4-(trifluoromethyl)benzoic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate

2,6-difluoro-4-(trifluoromethyl)benzoic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate (PubChem CID 162052307) has the molecular formula C30H20F10N4O7 and a molecular weight of 738.49 g/mol. Its IUPAC name is 2,6-difluoro-4-(trifluoromethyl)benzoic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Name2,6-difluoro-4-(trifluoromethyl)benzoic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate
PubChem CID162052307
Molecular FormulaC30H20F10N4O7
Molecular Weight738.49 g/mol
Exact Mass738.12
IUPAC Name2,6-difluoro-4-(trifluoromethyl)benzoic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(N)ccn1.COC(=O)c1cc(NC(=O)c2c(F)cc(C(F)(F)F)cc2F)ccn1.O=C(O)c1c(F)cc(C(F)(F)F)cc1F
InChIInChI=1S/C15H9F5N2O3.C8H3F5O2.C7H8N2O2/c1-25-14(24)11-6-8(2-3-21-11)22-13(23)12-9(16)4-7(5-10(12)17)15(18,19)20;9-4-1-3(8(11,12)13)2-5(10)6(4)7(14)15;1-11-7(10)6-4-5(8)2-3-9-6/h2-6H,1H3,(H,21,22,23);1-2H,(H,14,15);2-4H,1H3,(H2,8,9)
InChIKeyYYRZLHGRVANZKG-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

Analyze 2,6-difluoro-4-(trifluoromethyl)benzoic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate with MolForge

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Related Compounds

Methyl 3-[({2'-(Aminomethyl)-5'-[(3-Fluoropyridin-4-Yl)carbamoyl]biphenyl-3-Yl}carbonyl)amino]-4-Fluorobenzoate
CID 71505859
Methyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-2-fluorobenzoate
CID 118737333
US20200361871A1, Example 77
CID 155318100
Methyl 4-[[2,7-bis(trifluoromethyl)quinolin-4-yl]amino]pyridine-2-carboxylate
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4-(4-Benzyloxycarbonylamino-3-fluorophenyl)pyridine-2-carboxylic acid
CID 23153373
Methyl 4-(4-benzyloxycarbonylamino-3-fluorophenyl)pyridine-2-carboxylate
CID 23153492
5-(Trifluoromethyl)-6-[4-[4-(trifluoromethyl)anilino]quinolin-7-yl]pyridine-2-carboxylic acid
CID 58645547
methyl 4-[6-[[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-3-fluoro-2-pyridinyl]-3,5-difluorobenzoate
CID 60172194
4-[[2-(2-Fluorophenyl)acetyl]amino]-2-pyridinecarboxylic acid
CID 63650630
Ethyl 4-[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyridine-2-carboxylate
CID 67135779
3-chloro-4-[(2,4-difluorobenzyl)oxy]-5',6-dimethyl-2-oxo-2H-1,4'-bipyridine-2'-carboxylic acid
CID 67776453
methyl 4-[(2,4-difluorobenzyl)oxy]-5',6-dimethyl-2-oxo-2H-1,4'-bipyridine-2'-carboxylate
CID 67777494

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-(trifluoromethyl)benzoic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate?
The IUPAC name of 2,6-difluoro-4-(trifluoromethyl)benzoic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate (CID 162052307) is 2,6-difluoro-4-(trifluoromethyl)benzoic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for 2,6-difluoro-4-(trifluoromethyl)benzoic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate?
The canonical SMILES for 2,6-difluoro-4-(trifluoromethyl)benzoic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate is COC(=O)c1cc(N)ccn1.COC(=O)c1cc(NC(=O)c2c(F)cc(C(F)(F)F)cc2F)ccn1.O=C(O)c1c(F)cc(C(F)(F)F)cc1F.
What is the InChIKey of 2,6-difluoro-4-(trifluoromethyl)benzoic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate?
The InChIKey is YYRZLHGRVANZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F5N2O3.C8H3F5O2.C7H8N2O2/c1-25-14(24)11-6-8(2-3-21-11)22-13(23)12-9(16)4-7(5-10(12)17)15(18,19)20;9-4-1-3(8(11,12)13)2-5(10)6(4)7(14)15;1-11-7(10)6-4-5(8)2-3-9-6/h2-6H,1H3,(H,21,22,23);1-2H,(H,14,15);2-4H,1H3,(H2,8,9).
What are the key properties of 2,6-difluoro-4-(trifluoromethyl)benzoic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate?
2,6-difluoro-4-(trifluoromethyl)benzoic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-[[2,6-difluoro-4-(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-4-(trifluoromethyl)benzoic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 162052307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).