3-[[5-(difluoromethoxy)-6-methoxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid

C20H17F2N3O4 — CID 11200431

IUPAC3-[[5-(difluoromethoxy)-6-methoxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid
SMILESCOc1nc(N(Cc2cccnc2)c2cccc(C(=O)O)c2)ccc1OC(F)F
InChIInChI=1S/C20H17F2N3O4/c1-28-18-16(29-20(21)22)7-8-17(24-18)25(12-13-4-3-9-23-11-13)15-6-2-5-14(10-15)19(26)27/h2-11,20H,12H2,1H3,(H,26,27)
InChIKeyMPHFNEPPLQTNGG-UHFFFAOYSA-N
MW401.37 g/mol
LogP4.12
Rot. Bonds8

About 3-[[5-(difluoromethoxy)-6-methoxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid

3-[[5-(difluoromethoxy)-6-methoxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid (PubChem CID 11200431) has the molecular formula C20H17F2N3O4 and a molecular weight of 401.37 g/mol. Its IUPAC name is 3-[[5-(difluoromethoxy)-6-methoxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[[5-(difluoromethoxy)-6-methoxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid
PubChem CID11200431
Molecular FormulaC20H17F2N3O4
Molecular Weight401.37 g/mol
Exact Mass401.12
IUPAC Name3-[[5-(difluoromethoxy)-6-methoxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid
SMILESCOc1nc(N(Cc2cccnc2)c2cccc(C(=O)O)c2)ccc1OC(F)F
InChIInChI=1S/C20H17F2N3O4/c1-28-18-16(29-20(21)22)7-8-17(24-18)25(12-13-4-3-9-23-11-13)15-6-2-5-14(10-15)19(26)27/h2-11,20H,12H2,1H3,(H,26,27)
InChIKeyMPHFNEPPLQTNGG-UHFFFAOYSA-N
XLogP4.12
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 166887104
CID 166887104
CID 11201535
CID 11201535
CID 11258928
CID 11258928
CID 11487528
CID 11487528
CID 15978880
CID 15978880
CID 15978882
CID 15978882
CID 15980707
CID 15980707
CID 22732444
CID 22732444

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(difluoromethoxy)-6-methoxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid?
The IUPAC name of 3-[[5-(difluoromethoxy)-6-methoxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid (CID 11200431) is 3-[[5-(difluoromethoxy)-6-methoxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 3-[[5-(difluoromethoxy)-6-methoxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid?
The canonical SMILES for 3-[[5-(difluoromethoxy)-6-methoxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid is COc1nc(N(Cc2cccnc2)c2cccc(C(=O)O)c2)ccc1OC(F)F.
What is the InChIKey of 3-[[5-(difluoromethoxy)-6-methoxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid?
The InChIKey is MPHFNEPPLQTNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O4/c1-28-18-16(29-20(21)22)7-8-17(24-18)25(12-13-4-3-9-23-11-13)15-6-2-5-14(10-15)19(26)27/h2-11,20H,12H2,1H3,(H,26,27).
What are the key properties of 3-[[5-(difluoromethoxy)-6-methoxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid?
3-[[5-(difluoromethoxy)-6-methoxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid has a molecular weight of 401.37 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(difluoromethoxy)-6-methoxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 11200431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).