2,6-difluoro-3-(trifluoromethyl)benzoic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-[[2,6-difluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate

C30H20F10N4O7 — CID 160978199

IUPAC2,6-difluoro-3-(trifluoromethyl)benzoic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-[[2,6-difluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(N)ccn1.COC(=O)c1cc(NC(=O)c2c(F)ccc(C(F)(F)F)c2F)ccn1.O=C(O)c1c(F)ccc(C(F)(F)F)c1F
InChIInChI=1S/C15H9F5N2O3.C8H3F5O2.C7H8N2O2/c1-25-14(24)10-6-7(4-5-21-10)22-13(23)11-9(16)3-2-8(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)6-4-5(8)2-3-9-6/h2-6H,1H3,(H,21,22,23);1-2H,(H,14,15);2-4H,1H3,(H2,8,9)
InChIKeySZDSKXDDHPBANN-UHFFFAOYSA-N
MW738.49 g/mol
LogP6.55
Rot. Bonds5

About 2,6-difluoro-3-(trifluoromethyl)benzoic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-[[2,6-difluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate

2,6-difluoro-3-(trifluoromethyl)benzoic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-[[2,6-difluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate (PubChem CID 160978199) 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 4-aminopyridine-2-carboxylate;methyl 4-[[2,6-difluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Name2,6-difluoro-3-(trifluoromethyl)benzoic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-[[2,6-difluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate
PubChem CID160978199
Molecular FormulaC30H20F10N4O7
Molecular Weight738.49 g/mol
Exact Mass738.12
IUPAC Name2,6-difluoro-3-(trifluoromethyl)benzoic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-[[2,6-difluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(N)ccn1.COC(=O)c1cc(NC(=O)c2c(F)ccc(C(F)(F)F)c2F)ccn1.O=C(O)c1c(F)ccc(C(F)(F)F)c1F
InChIInChI=1S/C15H9F5N2O3.C8H3F5O2.C7H8N2O2/c1-25-14(24)10-6-7(4-5-21-10)22-13(23)11-9(16)3-2-8(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)6-4-5(8)2-3-9-6/h2-6H,1H3,(H,21,22,23);1-2H,(H,14,15);2-4H,1H3,(H2,8,9)
InChIKeySZDSKXDDHPBANN-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-3-(trifluoromethyl)benzoic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-[[2,6-difluoro-3-(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]benzoate
CID 71529762
Propyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoate
CID 71505860
Methyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-2-fluorobenzoate
CID 118737333
3-[[3-[2-(Aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-4-fluorobenzoic acid
CID 118737335
3-[[3-[2-(Aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]-2-fluorobenzoic acid
CID 118737337
US20200361871A1, Example 77
CID 155318100
Methyl 4-amino-3-chloro-6-[2-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]pyridine-2-carboxylate
CID 168346950
methyl 3-{[(2E)-3-(3-fluorophenyl)-2-propenoyl]amino}-5-{[(2-pyridinylcarbonyl)amino]methyl}benzoate
CID 25291244
Methyl 5-[2-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamoyl]-4-(2-methylphenyl)pyridine-2-carboxylate
CID 10301117
4-(4-Benzyloxycarbonylamino-3-fluorophenyl)pyridine-2-carboxylic acid
CID 23153373
Methyl 4-(4-benzyloxycarbonylamino-3-fluorophenyl)pyridine-2-carboxylate
CID 23153492

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-(trifluoromethyl)benzoic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-[[2,6-difluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate?
The IUPAC name of 2,6-difluoro-3-(trifluoromethyl)benzoic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-[[2,6-difluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate (CID 160978199) is 2,6-difluoro-3-(trifluoromethyl)benzoic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-[[2,6-difluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for 2,6-difluoro-3-(trifluoromethyl)benzoic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-[[2,6-difluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate?
The canonical SMILES for 2,6-difluoro-3-(trifluoromethyl)benzoic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-[[2,6-difluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate is COC(=O)c1cc(N)ccn1.COC(=O)c1cc(NC(=O)c2c(F)ccc(C(F)(F)F)c2F)ccn1.O=C(O)c1c(F)ccc(C(F)(F)F)c1F.
What is the InChIKey of 2,6-difluoro-3-(trifluoromethyl)benzoic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-[[2,6-difluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate?
The InChIKey is SZDSKXDDHPBANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F5N2O3.C8H3F5O2.C7H8N2O2/c1-25-14(24)10-6-7(4-5-21-10)22-13(23)11-9(16)3-2-8(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)6-4-5(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-3-(trifluoromethyl)benzoic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-[[2,6-difluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate?
2,6-difluoro-3-(trifluoromethyl)benzoic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-[[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 4-aminopyridine-2-carboxylate;methyl 4-[[2,6-difluoro-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 160978199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).