3,5-difluoro-4-[[(6-methoxy-2,4-dimethyl-3-pyridinyl)methylamino]methyl]benzoic acid

C17H18F2N2O3 — CID 166278015

IUPAC3,5-difluoro-4-[[(6-methoxy-2,4-dimethyl-3-pyridinyl)methylamino]methyl]benzoic acid
SMILESCOc1cc(C)c(CNCc2c(F)cc(C(=O)O)cc2F)c(C)n1
InChIInChI=1S/C17H18F2N2O3/c1-9-4-16(24-3)21-10(2)12(9)7-20-8-13-14(18)5-11(17(22)23)6-15(13)19/h4-6,20H,7-8H2,1-3H3,(H,22,23)
InChIKeyXZVXIAWBPCMOAP-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.97
Rot. Bonds6

About 3,5-difluoro-4-[[(6-methoxy-2,4-dimethyl-3-pyridinyl)methylamino]methyl]benzoic acid

3,5-difluoro-4-[[(6-methoxy-2,4-dimethyl-3-pyridinyl)methylamino]methyl]benzoic acid (PubChem CID 166278015) has the molecular formula C17H18F2N2O3 and a molecular weight of 336.34 g/mol. Its IUPAC name is 3,5-difluoro-4-[[(6-methoxy-2,4-dimethyl-3-pyridinyl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-[[(6-methoxy-2,4-dimethyl-3-pyridinyl)methylamino]methyl]benzoic acid
PubChem CID166278015
Molecular FormulaC17H18F2N2O3
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name3,5-difluoro-4-[[(6-methoxy-2,4-dimethyl-3-pyridinyl)methylamino]methyl]benzoic acid
SMILESCOc1cc(C)c(CNCc2c(F)cc(C(=O)O)cc2F)c(C)n1
InChIInChI=1S/C17H18F2N2O3/c1-9-4-16(24-3)21-10(2)12(9)7-20-8-13-14(18)5-11(17(22)23)6-15(13)19/h4-6,20H,7-8H2,1-3H3,(H,22,23)
InChIKeyXZVXIAWBPCMOAP-UHFFFAOYSA-N
XLogP2.97
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3,5-difluoro-4-[[(6-methoxy-2,4-dimethyl-3-pyridinyl)methylamino]methyl]benzoic acid with MolForge

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Related Compounds

3-[4-(Aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxybenzoic acid
CID 122516902
3-[4-(Aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxybenzoic acid;hydrochloride
CID 137353431
US10752596, Example 68
CID 138532306
US10752596, Example 30
CID 138532475
US10752596, Example 25
CID 138532476
US10752596, Example 103
CID 138532487
(3S)-3-[(6-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 92044088
2-(4-(tert-Butoxycarbonyl)phenyl)-6-methoxypyridine-4-carboxylic acid
CID 66835489
3-Fluoro-N-{[2-(4-methoxyphenyl)-4,6-dimethylpyridin-3-YL]methyl}benzamide
CID 53148144
4-[[[2-(4-Fluorophenoxy)-6-methylpyridine-3-carbonyl]amino]methyl]benzoic acid
CID 137649916
2-[[2,6-Difluoro-4-(6-methoxy-2-pyridinyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 172462652
2,4-difluoro-N-[(6-methoxy-2-pyridinyl)methyl]-5-methylbenzamide
CID 71863369

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[(6-methoxy-2,4-dimethyl-3-pyridinyl)methylamino]methyl]benzoic acid?
The IUPAC name of 3,5-difluoro-4-[[(6-methoxy-2,4-dimethyl-3-pyridinyl)methylamino]methyl]benzoic acid (CID 166278015) is 3,5-difluoro-4-[[(6-methoxy-2,4-dimethyl-3-pyridinyl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-[[(6-methoxy-2,4-dimethyl-3-pyridinyl)methylamino]methyl]benzoic acid?
The canonical SMILES for 3,5-difluoro-4-[[(6-methoxy-2,4-dimethyl-3-pyridinyl)methylamino]methyl]benzoic acid is COc1cc(C)c(CNCc2c(F)cc(C(=O)O)cc2F)c(C)n1.
What is the InChIKey of 3,5-difluoro-4-[[(6-methoxy-2,4-dimethyl-3-pyridinyl)methylamino]methyl]benzoic acid?
The InChIKey is XZVXIAWBPCMOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O3/c1-9-4-16(24-3)21-10(2)12(9)7-20-8-13-14(18)5-11(17(22)23)6-15(13)19/h4-6,20H,7-8H2,1-3H3,(H,22,23).
What are the key properties of 3,5-difluoro-4-[[(6-methoxy-2,4-dimethyl-3-pyridinyl)methylamino]methyl]benzoic acid?
3,5-difluoro-4-[[(6-methoxy-2,4-dimethyl-3-pyridinyl)methylamino]methyl]benzoic acid has a molecular weight of 336.34 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[(6-methoxy-2,4-dimethyl-3-pyridinyl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 166278015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).