5-[(5-tert-butyl-3-pyridinyl)methylamino]-2-fluorobenzoic acid

C17H19FN2O2 — CID 166263777

IUPAC5-[(5-tert-butyl-3-pyridinyl)methylamino]-2-fluorobenzoic acid
SMILESCC(C)(C)c1cncc(CNc2ccc(F)c(C(=O)O)c2)c1
InChIInChI=1S/C17H19FN2O2/c1-17(2,3)12-6-11(8-19-10-12)9-20-13-4-5-15(18)14(7-13)16(21)22/h4-8,10,20H,9H2,1-3H3,(H,21,22)
InChIKeyBKWAUKNMMARILH-UHFFFAOYSA-N
MW302.35 g/mol
LogP3.83
Rot. Bonds4

About 5-[(5-tert-butyl-3-pyridinyl)methylamino]-2-fluorobenzoic acid

5-[(5-tert-butyl-3-pyridinyl)methylamino]-2-fluorobenzoic acid (PubChem CID 166263777) has the molecular formula C17H19FN2O2 and a molecular weight of 302.35 g/mol. Its IUPAC name is 5-[(5-tert-butyl-3-pyridinyl)methylamino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(5-tert-butyl-3-pyridinyl)methylamino]-2-fluorobenzoic acid
PubChem CID166263777
Molecular FormulaC17H19FN2O2
Molecular Weight302.35 g/mol
Exact Mass302.14
IUPAC Name5-[(5-tert-butyl-3-pyridinyl)methylamino]-2-fluorobenzoic acid
SMILESCC(C)(C)c1cncc(CNc2ccc(F)c(C(=O)O)c2)c1
InChIInChI=1S/C17H19FN2O2/c1-17(2,3)12-6-11(8-19-10-12)9-20-13-4-5-15(18)14(7-13)16(21)22/h4-8,10,20H,9H2,1-3H3,(H,21,22)
InChIKeyBKWAUKNMMARILH-UHFFFAOYSA-N
XLogP3.83
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[(5-tert-butyl-3-pyridinyl)methylamino]-2-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-5-[(3,4,5-trifluorophenyl)methylamino]benzoic acid
CID 63051204
2-fluoro-5-(furan-3-ylmethylamino)benzoic acid
CID 63204868
2-fluoro-5-(1H-pyrrol-3-ylmethylamino)benzoic acid
CID 66410049
2-fluoro-5-[(4-pyrazin-2-yloxyphenyl)methylamino]benzoic acid
CID 166224546
2-fluoro-5-[(4-nitrophenyl)methylamino]benzoic acid
CID 43727806
5-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorobenzoic acid
CID 54883431
5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-fluorobenzoic acid
CID 79578811
5-(2-carboxyethylamino)-2-fluorobenzoic acid
CID 82539644
2-fluoro-5-[(2-hydroxy-5-methylphenyl)methylamino]benzoic acid
CID 63324809
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2-fluorobenzoic acid
CID 67171770
2-fluoro-5-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]benzoic acid
CID 166247937
5-[[1-(cyclobutylmethyl)pyrazol-4-yl]methylamino]-2-fluorobenzoic acid
CID 166257992

Frequently Asked Questions

What is the IUPAC name of 5-[(5-tert-butyl-3-pyridinyl)methylamino]-2-fluorobenzoic acid?
The IUPAC name of 5-[(5-tert-butyl-3-pyridinyl)methylamino]-2-fluorobenzoic acid (CID 166263777) is 5-[(5-tert-butyl-3-pyridinyl)methylamino]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(5-tert-butyl-3-pyridinyl)methylamino]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(5-tert-butyl-3-pyridinyl)methylamino]-2-fluorobenzoic acid is CC(C)(C)c1cncc(CNc2ccc(F)c(C(=O)O)c2)c1.
What is the InChIKey of 5-[(5-tert-butyl-3-pyridinyl)methylamino]-2-fluorobenzoic acid?
The InChIKey is BKWAUKNMMARILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O2/c1-17(2,3)12-6-11(8-19-10-12)9-20-13-4-5-15(18)14(7-13)16(21)22/h4-8,10,20H,9H2,1-3H3,(H,21,22).
What are the key properties of 5-[(5-tert-butyl-3-pyridinyl)methylamino]-2-fluorobenzoic acid?
5-[(5-tert-butyl-3-pyridinyl)methylamino]-2-fluorobenzoic acid has a molecular weight of 302.35 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-tert-butyl-3-pyridinyl)methylamino]-2-fluorobenzoic acid is sourced from PubChem (CID 166263777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).