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

C22H21F2N3O4 — CID 11258928

IUPAC3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid
SMILESCC(C)Oc1nc(N(Cc2cccnc2)c2cccc(C(=O)O)c2)ccc1OC(F)F
InChIInChI=1S/C22H21F2N3O4/c1-14(2)30-20-18(31-22(23)24)8-9-19(26-20)27(13-15-5-4-10-25-12-15)17-7-3-6-16(11-17)21(28)29/h3-12,14,22H,13H2,1-2H3,(H,28,29)
InChIKeyIDEGXQCKZIRIJK-UHFFFAOYSA-N
MW429.42 g/mol
LogP4.90
Rot. Bonds9

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

3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid (PubChem CID 11258928) has the molecular formula C22H21F2N3O4 and a molecular weight of 429.42 g/mol. Its IUPAC name is 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid
PubChem CID11258928
Molecular FormulaC22H21F2N3O4
Molecular Weight429.42 g/mol
Exact Mass429.15
IUPAC Name3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid
SMILESCC(C)Oc1nc(N(Cc2cccnc2)c2cccc(C(=O)O)c2)ccc1OC(F)F
InChIInChI=1S/C22H21F2N3O4/c1-14(2)30-20-18(31-22(23)24)8-9-19(26-20)27(13-15-5-4-10-25-12-15)17-7-3-6-16(11-17)21(28)29/h3-12,14,22H,13H2,1-2H3,(H,28,29)
InChIKeyIDEGXQCKZIRIJK-UHFFFAOYSA-N
XLogP4.90
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid?
The IUPAC name of 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid (CID 11258928) is 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid?
The canonical SMILES for 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid is CC(C)Oc1nc(N(Cc2cccnc2)c2cccc(C(=O)O)c2)ccc1OC(F)F.
What is the InChIKey of 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid?
The InChIKey is IDEGXQCKZIRIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O4/c1-14(2)30-20-18(31-22(23)24)8-9-19(26-20)27(13-15-5-4-10-25-12-15)17-7-3-6-16(11-17)21(28)29/h3-12,14,22H,13H2,1-2H3,(H,28,29).
What are the key properties of 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid?
3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid has a molecular weight of 429.42 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 11258928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).