4-[4-(difluoromethyl)-6-(2-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid

C22H17F2N3O3 — CID 29090408

IUPAC4-[4-(difluoromethyl)-6-(2-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid
SMILESCOc1ccccc1-c1cc(C(F)F)c2c(C)nn(-c3ccc(C(=O)O)cc3)c2n1
InChIInChI=1S/C22H17F2N3O3/c1-12-19-16(20(23)24)11-17(15-5-3-4-6-18(15)30-2)25-21(19)27(26-12)14-9-7-13(8-10-14)22(28)29/h3-11,20H,1-2H3,(H,28,29)
InChIKeyCECYMUKIBAXUJN-UHFFFAOYSA-N
MW409.39 g/mol
LogP5.04
Rot. Bonds5

About 4-[4-(difluoromethyl)-6-(2-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid

4-[4-(difluoromethyl)-6-(2-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid (PubChem CID 29090408) has the molecular formula C22H17F2N3O3 and a molecular weight of 409.39 g/mol. Its IUPAC name is 4-[4-(difluoromethyl)-6-(2-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(difluoromethyl)-6-(2-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid
PubChem CID29090408
Molecular FormulaC22H17F2N3O3
Molecular Weight409.39 g/mol
Exact Mass409.12
IUPAC Name4-[4-(difluoromethyl)-6-(2-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid
SMILESCOc1ccccc1-c1cc(C(F)F)c2c(C)nn(-c3ccc(C(=O)O)cc3)c2n1
InChIInChI=1S/C22H17F2N3O3/c1-12-19-16(20(23)24)11-17(15-5-3-4-6-18(15)30-2)25-21(19)27(26-12)14-9-7-13(8-10-14)22(28)29/h3-11,20H,1-2H3,(H,28,29)
InChIKeyCECYMUKIBAXUJN-UHFFFAOYSA-N
XLogP5.04
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.39
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethyl)-6-(2-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid?
The IUPAC name of 4-[4-(difluoromethyl)-6-(2-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid (CID 29090408) is 4-[4-(difluoromethyl)-6-(2-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(difluoromethyl)-6-(2-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(difluoromethyl)-6-(2-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid is COc1ccccc1-c1cc(C(F)F)c2c(C)nn(-c3ccc(C(=O)O)cc3)c2n1.
What is the InChIKey of 4-[4-(difluoromethyl)-6-(2-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid?
The InChIKey is CECYMUKIBAXUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O3/c1-12-19-16(20(23)24)11-17(15-5-3-4-6-18(15)30-2)25-21(19)27(26-12)14-9-7-13(8-10-14)22(28)29/h3-11,20H,1-2H3,(H,28,29).
What are the key properties of 4-[4-(difluoromethyl)-6-(2-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid?
4-[4-(difluoromethyl)-6-(2-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid has a molecular weight of 409.39 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethyl)-6-(2-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid is sourced from PubChem (CID 29090408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).