2-(2,6-difluoroanilino)pyridine-3-carboxylate;tris(2-(2,6-difluoroanilino)pyridine-3-carboxylic acid);2-(2,6-difluoroanilino)pyridin-1-ium-3-carboxylic acid

C60H40F10N10O10 — CID 139144737

IUPAC2-(2,6-difluoroanilino)pyridine-3-carboxylate;tris(2-(2,6-difluoroanilino)pyridine-3-carboxylic acid);2-(2,6-difluoroanilino)pyridin-1-ium-3-carboxylic acid
SMILESO=C(O)c1ccc[nH+]c1Nc1c(F)cccc1F.O=C(O)c1cccnc1Nc1c(F)cccc1F.O=C(O)c1cccnc1Nc1c(F)cccc1F.O=C(O)c1cccnc1Nc1c(F)cccc1F.O=C([O-])c1cccnc1Nc1c(F)cccc1F
InChIInChI=1S/5C12H8F2N2O2/c5*13-8-4-1-5-9(14)10(8)16-11-7(12(17)18)3-2-6-15-11/h5*1-6H,(H,15,16)(H,17,18)
InChIKeyVJLBFIRFSYNTHN-UHFFFAOYSA-N
MW1251.02 g/mol
LogP12.09
Rot. Bonds15

About 2-(2,6-difluoroanilino)pyridine-3-carboxylate;tris(2-(2,6-difluoroanilino)pyridine-3-carboxylic acid);2-(2,6-difluoroanilino)pyridin-1-ium-3-carboxylic acid

2-(2,6-difluoroanilino)pyridine-3-carboxylate;tris(2-(2,6-difluoroanilino)pyridine-3-carboxylic acid);2-(2,6-difluoroanilino)pyridin-1-ium-3-carboxylic acid (PubChem CID 139144737) has the molecular formula C60H40F10N10O10 and a molecular weight of 1251.02 g/mol. Its IUPAC name is 2-(2,6-difluoroanilino)pyridine-3-carboxylate;tris(2-(2,6-difluoroanilino)pyridine-3-carboxylic acid);2-(2,6-difluoroanilino)pyridin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,6-difluoroanilino)pyridine-3-carboxylate;tris(2-(2,6-difluoroanilino)pyridine-3-carboxylic acid);2-(2,6-difluoroanilino)pyridin-1-ium-3-carboxylic acid
PubChem CID139144737
Molecular FormulaC60H40F10N10O10
Molecular Weight1251.02 g/mol
Exact Mass1250.28
IUPAC Name2-(2,6-difluoroanilino)pyridine-3-carboxylate;tris(2-(2,6-difluoroanilino)pyridine-3-carboxylic acid);2-(2,6-difluoroanilino)pyridin-1-ium-3-carboxylic acid
SMILESO=C(O)c1ccc[nH+]c1Nc1c(F)cccc1F.O=C(O)c1cccnc1Nc1c(F)cccc1F.O=C(O)c1cccnc1Nc1c(F)cccc1F.O=C(O)c1cccnc1Nc1c(F)cccc1F.O=C([O-])c1cccnc1Nc1c(F)cccc1F
InChIInChI=1S/5C12H8F2N2O2/c5*13-8-4-1-5-9(14)10(8)16-11-7(12(17)18)3-2-6-15-11/h5*1-6H,(H,15,16)(H,17,18)
InChIKeyVJLBFIRFSYNTHN-UHFFFAOYSA-N
XLogP12.09
TPSA315.18 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001251.02
LogP ≤ 512.09
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze 2-(2,6-difluoroanilino)pyridine-3-carboxylate;tris(2-(2,6-difluoroanilino)pyridine-3-carboxylic acid);2-(2,6-difluoroanilino)pyridin-1-ium-3-carboxylic acid with MolForge

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Related Compounds

Copper, tetrakis(mu-(2-((3-trifluoromethyl)phenyl)amino)-3-pyridinecarboxylate-O:O')di-, (cu-Cu)-
CID 85470839
4-Pyridin-4-ylpyridine;bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid)
CID 139147798
((R)-1-phenylethylammonium)). (2-[[3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylate)
CID 139197751
Copper;bis(pyridine-4-carboxamide);bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate)
CID 168349844
Bis(3-pyridinemethanol-N(1))bis(2-((3-(trifluoromethyl)phenyl)amino)-3-pyridinecarboxylato-N(2),O(3))copper
CID 148128
CID 87743231
CID 87743231
2-[2-(Trifluoromethyl)anilino]pyridine-3-carboxylic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CID 87811679
tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;2-fluoro-6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carbaldehyde;[2-fluoro-6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-3-pyridinyl]methanol;methyl 2,6-difluoropyridine-3-carboxylate;methyl 2-fluoro-6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-3-carboxylate;[6-(trifluoromethyl)-3-pyridinyl]methanamine
CID 157333021
3-bromo-N-[3-(trifluoromethyl)phenyl]pyridin-2-amine;3-ethyl-N-[3-(trifluoromethyl)phenyl]pyridin-2-amine;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;N-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]propanamide;1-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]propan-1-one;2-N-[3-(trifluoromethyl)phenyl]pyridine-2,3-diamine
CID 158290343
CID 158977676
CID 158977676
2-Aminopyridine-3-carboxylic acid;2-(1-bromoethyl)-3-(4-fluorophenyl)pyrido[2,3-d]pyrimidin-4-one;2-ethyl-3-(4-fluorophenyl)pyrido[2,3-d]pyrimidin-4-one;2-ethylpyrido[2,3-d][1,3]oxazin-4-one;3-(4-fluorophenyl)-2-[1-(methylamino)ethyl]pyrido[2,3-d]pyrimidin-4-one;1-[1-[3-(4-fluorophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea
CID 160981598
CID 139144734
CID 139144734

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoroanilino)pyridine-3-carboxylate;tris(2-(2,6-difluoroanilino)pyridine-3-carboxylic acid);2-(2,6-difluoroanilino)pyridin-1-ium-3-carboxylic acid?
The IUPAC name of 2-(2,6-difluoroanilino)pyridine-3-carboxylate;tris(2-(2,6-difluoroanilino)pyridine-3-carboxylic acid);2-(2,6-difluoroanilino)pyridin-1-ium-3-carboxylic acid (CID 139144737) is 2-(2,6-difluoroanilino)pyridine-3-carboxylate;tris(2-(2,6-difluoroanilino)pyridine-3-carboxylic acid);2-(2,6-difluoroanilino)pyridin-1-ium-3-carboxylic acid.
What is the SMILES notation for 2-(2,6-difluoroanilino)pyridine-3-carboxylate;tris(2-(2,6-difluoroanilino)pyridine-3-carboxylic acid);2-(2,6-difluoroanilino)pyridin-1-ium-3-carboxylic acid?
The canonical SMILES for 2-(2,6-difluoroanilino)pyridine-3-carboxylate;tris(2-(2,6-difluoroanilino)pyridine-3-carboxylic acid);2-(2,6-difluoroanilino)pyridin-1-ium-3-carboxylic acid is O=C(O)c1ccc[nH+]c1Nc1c(F)cccc1F.O=C(O)c1cccnc1Nc1c(F)cccc1F.O=C(O)c1cccnc1Nc1c(F)cccc1F.O=C(O)c1cccnc1Nc1c(F)cccc1F.O=C([O-])c1cccnc1Nc1c(F)cccc1F.
What is the InChIKey of 2-(2,6-difluoroanilino)pyridine-3-carboxylate;tris(2-(2,6-difluoroanilino)pyridine-3-carboxylic acid);2-(2,6-difluoroanilino)pyridin-1-ium-3-carboxylic acid?
The InChIKey is VJLBFIRFSYNTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/5C12H8F2N2O2/c5*13-8-4-1-5-9(14)10(8)16-11-7(12(17)18)3-2-6-15-11/h5*1-6H,(H,15,16)(H,17,18).
What are the key properties of 2-(2,6-difluoroanilino)pyridine-3-carboxylate;tris(2-(2,6-difluoroanilino)pyridine-3-carboxylic acid);2-(2,6-difluoroanilino)pyridin-1-ium-3-carboxylic acid?
2-(2,6-difluoroanilino)pyridine-3-carboxylate;tris(2-(2,6-difluoroanilino)pyridine-3-carboxylic acid);2-(2,6-difluoroanilino)pyridin-1-ium-3-carboxylic acid has a molecular weight of 1251.02 g/mol, XLogP of 12.09, 15 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoroanilino)pyridine-3-carboxylate;tris(2-(2,6-difluoroanilino)pyridine-3-carboxylic acid);2-(2,6-difluoroanilino)pyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 139144737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).