4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoic acid

C20H17F2N3O4 — CID 155349483

IUPAC4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoic acid
SMILESCOc1cc(-c2cnc3cc(C(C)(C)C#N)ccn23)cc(OC(F)F)c1C(=O)O
InChIInChI=1S/C20H17F2N3O4/c1-20(2,10-23)12-4-5-25-13(9-24-16(25)8-12)11-6-14(28-3)17(18(26)27)15(7-11)29-19(21)22/h4-9,19H,1-3H3,(H,26,27)
InChIKeyLPDJVTODJPEKIK-UHFFFAOYSA-N
MW401.37 g/mol
LogP4.11
Rot. Bonds6

About 4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoic acid

4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoic acid (PubChem CID 155349483) has the molecular formula C20H17F2N3O4 and a molecular weight of 401.37 g/mol. Its IUPAC name is 4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoic acid.

Molecular Properties

Compound Name4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoic acid
PubChem CID155349483
Molecular FormulaC20H17F2N3O4
Molecular Weight401.37 g/mol
Exact Mass401.12
IUPAC Name4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoic acid
SMILESCOc1cc(-c2cnc3cc(C(C)(C)C#N)ccn23)cc(OC(F)F)c1C(=O)O
InChIInChI=1S/C20H17F2N3O4/c1-20(2,10-23)12-4-5-25-13(9-24-16(25)8-12)11-6-14(28-3)17(18(26)27)15(7-11)29-19(21)22/h4-9,19H,1-3H3,(H,26,27)
InChIKeyLPDJVTODJPEKIK-UHFFFAOYSA-N
XLogP4.11
TPSA96.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoic acid?
The IUPAC name of 4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoic acid (CID 155349483) is 4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoic acid.
What is the SMILES notation for 4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoic acid?
The canonical SMILES for 4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoic acid is COc1cc(-c2cnc3cc(C(C)(C)C#N)ccn23)cc(OC(F)F)c1C(=O)O.
What is the InChIKey of 4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoic acid?
The InChIKey is LPDJVTODJPEKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O4/c1-20(2,10-23)12-4-5-25-13(9-24-16(25)8-12)11-6-14(28-3)17(18(26)27)15(7-11)29-19(21)22/h4-9,19H,1-3H3,(H,26,27).
What are the key properties of 4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoic acid?
4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoic acid has a molecular weight of 401.37 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2-cyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzoic acid is sourced from PubChem (CID 155349483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).