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

C23H21F2N3O4 — CID 11487528

IUPAC3-[[6-cyclobutyloxy-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid
SMILESO=C(O)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC3CCC3)n2)c1
InChIInChI=1S/C23H21F2N3O4/c24-23(25)32-19-9-10-20(27-21(19)31-18-7-2-8-18)28(14-15-4-3-11-26-13-15)17-6-1-5-16(12-17)22(29)30/h1,3-6,9-13,18,23H,2,7-8,14H2,(H,29,30)
InChIKeyGCEWXNZDKWVNFP-UHFFFAOYSA-N
MW441.43 g/mol
LogP5.05
Rot. Bonds9

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

3-[[6-cyclobutyloxy-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid (PubChem CID 11487528) has the molecular formula C23H21F2N3O4 and a molecular weight of 441.43 g/mol. Its IUPAC name is 3-[[6-cyclobutyloxy-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[[6-cyclobutyloxy-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid
PubChem CID11487528
Molecular FormulaC23H21F2N3O4
Molecular Weight441.43 g/mol
Exact Mass441.15
IUPAC Name3-[[6-cyclobutyloxy-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid
SMILESO=C(O)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC3CCC3)n2)c1
InChIInChI=1S/C23H21F2N3O4/c24-23(25)32-19-9-10-20(27-21(19)31-18-7-2-8-18)28(14-15-4-3-11-26-13-15)17-6-1-5-16(12-17)22(29)30/h1,3-6,9-13,18,23H,2,7-8,14H2,(H,29,30)
InChIKeyGCEWXNZDKWVNFP-UHFFFAOYSA-N
XLogP5.05
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.43
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-cyclobutyloxy-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid?
The IUPAC name of 3-[[6-cyclobutyloxy-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid (CID 11487528) is 3-[[6-cyclobutyloxy-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 3-[[6-cyclobutyloxy-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid?
The canonical SMILES for 3-[[6-cyclobutyloxy-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid is O=C(O)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC3CCC3)n2)c1.
What is the InChIKey of 3-[[6-cyclobutyloxy-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid?
The InChIKey is GCEWXNZDKWVNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O4/c24-23(25)32-19-9-10-20(27-21(19)31-18-7-2-8-18)28(14-15-4-3-11-26-13-15)17-6-1-5-16(12-17)22(29)30/h1,3-6,9-13,18,23H,2,7-8,14H2,(H,29,30).
What are the key properties of 3-[[6-cyclobutyloxy-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid?
3-[[6-cyclobutyloxy-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid has a molecular weight of 441.43 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-cyclobutyloxy-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 11487528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).