2-amino-3-fluoro-6-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid

C14H14FN3O3 — CID 83207084

IUPAC2-amino-3-fluoro-6-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
SMILESCOc1cc(CNc2ccc(F)c(N)c2C(=O)O)ccn1
InChIInChI=1S/C14H14FN3O3/c1-21-11-6-8(4-5-17-11)7-18-10-3-2-9(15)13(16)12(10)14(19)20/h2-6,18H,7,16H2,1H3,(H,19,20)
InChIKeyHFTVAVWBFPMIKN-UHFFFAOYSA-N
MW291.28 g/mol
LogP2.12
Rot. Bonds5

About 2-amino-3-fluoro-6-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid

2-amino-3-fluoro-6-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid (PubChem CID 83207084) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-6-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
PubChem CID83207084
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name2-amino-3-fluoro-6-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
SMILESCOc1cc(CNc2ccc(F)c(N)c2C(=O)O)ccn1
InChIInChI=1S/C14H14FN3O3/c1-21-11-6-8(4-5-17-11)7-18-10-3-2-9(15)13(16)12(10)14(19)20/h2-6,18H,7,16H2,1H3,(H,19,20)
InChIKeyHFTVAVWBFPMIKN-UHFFFAOYSA-N
XLogP2.12
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
CID 62989660
5-amino-2-[(2-methoxy-4-pyridinyl)methylamino]benzamide
CID 62990349
methyl 5-amino-2-[(2-methoxy-4-pyridinyl)methylamino]benzoate
CID 62990167
3-chloro-4-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
CID 63088979
3,4-difluoro-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine
CID 62991499
4-bromo-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
CID 114907362
4-fluoro-5-iodo-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine
CID 66100905
3,5-difluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide
CID 81286754
3-amino-5-[(2-methoxy-4-pyridinyl)methylamino]-1,2-thiazole-4-carboxamide
CID 103380100
5-[(2-methoxy-4-pyridinyl)methylamino]pyridine-2-carboxylic acid
CID 113321615
2-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide
CID 115368302
1-(2-fluoro-4-methylphenyl)-3-[(2-methoxy-4-pyridinyl)methyl]urea
CID 86987150

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-6-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid?
The IUPAC name of 2-amino-3-fluoro-6-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid (CID 83207084) is 2-amino-3-fluoro-6-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid.
What is the SMILES notation for 2-amino-3-fluoro-6-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid?
The canonical SMILES for 2-amino-3-fluoro-6-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid is COc1cc(CNc2ccc(F)c(N)c2C(=O)O)ccn1.
What is the InChIKey of 2-amino-3-fluoro-6-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid?
The InChIKey is HFTVAVWBFPMIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c1-21-11-6-8(4-5-17-11)7-18-10-3-2-9(15)13(16)12(10)14(19)20/h2-6,18H,7,16H2,1H3,(H,19,20).
What are the key properties of 2-amino-3-fluoro-6-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid?
2-amino-3-fluoro-6-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid has a molecular weight of 291.28 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-6-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid is sourced from PubChem (CID 83207084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).