5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid

C19H13F3N2O2 — CID 25188662

IUPAC5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid
SMILESCc1ccc(Nc2ccc(-c3c(F)ccc(F)c3F)nc2)c(C(=O)O)c1
InChIInChI=1S/C19H13F3N2O2/c1-10-2-6-15(12(8-10)19(25)26)24-11-3-7-16(23-9-11)17-13(20)4-5-14(21)18(17)22/h2-9,24H,1H3,(H,25,26)
InChIKeyKTBJLLPRVLRLHC-UHFFFAOYSA-N
MW358.32 g/mol
LogP4.92
Rot. Bonds4

About 5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid

5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid (PubChem CID 25188662) has the molecular formula C19H13F3N2O2 and a molecular weight of 358.32 g/mol. Its IUPAC name is 5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid
PubChem CID25188662
Molecular FormulaC19H13F3N2O2
Molecular Weight358.32 g/mol
Exact Mass358.09
IUPAC Name5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid
SMILESCc1ccc(Nc2ccc(-c3c(F)ccc(F)c3F)nc2)c(C(=O)O)c1
InChIInChI=1S/C19H13F3N2O2/c1-10-2-6-15(12(8-10)19(25)26)24-11-3-7-16(23-9-11)17-13(20)4-5-14(21)18(17)22/h2-9,24H,1H3,(H,25,26)
InChIKeyKTBJLLPRVLRLHC-UHFFFAOYSA-N
XLogP4.92
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-Quinolinecarboxylic acid
CID 66582
2-{3-[4-(Pyridin-2-yl)phenyl]propanamido}benzoic acid
CID 11566404
Aminopyridine N-oxide, 57
CID 24746459
3-(4-Phenylbutanoylamino)pyridine-4-carboxylic acid
CID 64394751
3-[(4-Fluorobenzyl)amino]pyridine-4-carboxylic acid
CID 81750967
3-Methyl-4-[(pyridin-4-ylmethyl)-amino]-benzoic acid
CID 6471268
2-[[2-(Trifluoromethyl)-4-pyridinyl]amino]benzoic acid
CID 1484876
2-[(Pyridin-3-ylmethyl)amino]benzoic acid
CID 3442459
2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid
CID 164946663
4-{[1-Methyl-3-oxo-3-(3-pyridinyl)-1-propenyl]amino}benzoic acid
CID 5408044
2-[(2E)-2-(1-Pyridin-4-ylethylidene)hydrazinyl]benzoic acid
CID 9613363
2-(Pyridin-4-ylmethylamino)benzoic acid
CID 3239010

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid?
The IUPAC name of 5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid (CID 25188662) is 5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid.
What is the SMILES notation for 5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid?
The canonical SMILES for 5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid is Cc1ccc(Nc2ccc(-c3c(F)ccc(F)c3F)nc2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid?
The InChIKey is KTBJLLPRVLRLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O2/c1-10-2-6-15(12(8-10)19(25)26)24-11-3-7-16(23-9-11)17-13(20)4-5-14(21)18(17)22/h2-9,24H,1H3,(H,25,26).
What are the key properties of 5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid?
5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid has a molecular weight of 358.32 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 25188662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).