3-[(3,4-difluoro-5,6-dimethoxy-2-pyridinyl)-(pyridin-3-ylmethyl)amino]benzoic acid

C20H17F2N3O4 — CID 174519574

IUPAC3-[(3,4-difluoro-5,6-dimethoxy-2-pyridinyl)-(pyridin-3-ylmethyl)amino]benzoic acid
SMILESCOc1nc(N(Cc2cccnc2)c2cccc(C(=O)O)c2)c(F)c(F)c1OC
InChIInChI=1S/C20H17F2N3O4/c1-28-17-15(21)16(22)18(24-19(17)29-2)25(11-12-5-4-8-23-10-12)14-7-3-6-13(9-14)20(26)27/h3-10H,11H2,1-2H3,(H,26,27)
InChIKeyVEGKISKMQYESFF-UHFFFAOYSA-N
MW401.37 g/mol
LogP3.81
Rot. Bonds7

About 3-[(3,4-difluoro-5,6-dimethoxy-2-pyridinyl)-(pyridin-3-ylmethyl)amino]benzoic acid

3-[(3,4-difluoro-5,6-dimethoxy-2-pyridinyl)-(pyridin-3-ylmethyl)amino]benzoic acid (PubChem CID 174519574) has the molecular formula C20H17F2N3O4 and a molecular weight of 401.37 g/mol. Its IUPAC name is 3-[(3,4-difluoro-5,6-dimethoxy-2-pyridinyl)-(pyridin-3-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(3,4-difluoro-5,6-dimethoxy-2-pyridinyl)-(pyridin-3-ylmethyl)amino]benzoic acid
PubChem CID174519574
Molecular FormulaC20H17F2N3O4
Molecular Weight401.37 g/mol
Exact Mass401.12
IUPAC Name3-[(3,4-difluoro-5,6-dimethoxy-2-pyridinyl)-(pyridin-3-ylmethyl)amino]benzoic acid
SMILESCOc1nc(N(Cc2cccnc2)c2cccc(C(=O)O)c2)c(F)c(F)c1OC
InChIInChI=1S/C20H17F2N3O4/c1-28-17-15(21)16(22)18(24-19(17)29-2)25(11-12-5-4-8-23-10-12)14-7-3-6-13(9-14)20(26)27/h3-10H,11H2,1-2H3,(H,26,27)
InChIKeyVEGKISKMQYESFF-UHFFFAOYSA-N
XLogP3.81
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(3,4-difluoro-5,6-dimethoxy-2-pyridinyl)-(pyridin-3-ylmethyl)amino]benzoic acid with MolForge

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Related Compounds

3-[2-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 68951266
3-[3,4-dimethoxy-N-(2-pyridin-3-ylethyl)anilino]benzoic acid
CID 68522894
3-[4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid;4-[4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 68523854
3-[[6-cyclobutyloxy-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid
CID 11487528
4-[3-(difluoromethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59178994
4-[4-ethoxy-3-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59179014
tert-butyl 3-[4-(difluoromethoxy)-3-fluoro-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 90710548
N-(4-fluorophenyl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 110360811
3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid
CID 11725248
3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 68950967
tert-butyl 3-[4-methoxy-3-propoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 91096084
1-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone;1-[4-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone
CID 162260289

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluoro-5,6-dimethoxy-2-pyridinyl)-(pyridin-3-ylmethyl)amino]benzoic acid?
The IUPAC name of 3-[(3,4-difluoro-5,6-dimethoxy-2-pyridinyl)-(pyridin-3-ylmethyl)amino]benzoic acid (CID 174519574) is 3-[(3,4-difluoro-5,6-dimethoxy-2-pyridinyl)-(pyridin-3-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 3-[(3,4-difluoro-5,6-dimethoxy-2-pyridinyl)-(pyridin-3-ylmethyl)amino]benzoic acid?
The canonical SMILES for 3-[(3,4-difluoro-5,6-dimethoxy-2-pyridinyl)-(pyridin-3-ylmethyl)amino]benzoic acid is COc1nc(N(Cc2cccnc2)c2cccc(C(=O)O)c2)c(F)c(F)c1OC.
What is the InChIKey of 3-[(3,4-difluoro-5,6-dimethoxy-2-pyridinyl)-(pyridin-3-ylmethyl)amino]benzoic acid?
The InChIKey is VEGKISKMQYESFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O4/c1-28-17-15(21)16(22)18(24-19(17)29-2)25(11-12-5-4-8-23-10-12)14-7-3-6-13(9-14)20(26)27/h3-10H,11H2,1-2H3,(H,26,27).
What are the key properties of 3-[(3,4-difluoro-5,6-dimethoxy-2-pyridinyl)-(pyridin-3-ylmethyl)amino]benzoic acid?
3-[(3,4-difluoro-5,6-dimethoxy-2-pyridinyl)-(pyridin-3-ylmethyl)amino]benzoic acid has a molecular weight of 401.37 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluoro-5,6-dimethoxy-2-pyridinyl)-(pyridin-3-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 174519574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).