1-(3,4-difluorophenyl)-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid

C26H24F2N4O3 — CID 126741996

IUPAC1-(3,4-difluorophenyl)-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCC(C)c1nn(-c2ccc(F)c(F)c2)c2nc(C(=O)O)cc(-c3ccc(N4CCOCC4)cc3)c12
InChIInChI=1S/C26H24F2N4O3/c1-15(2)24-23-19(16-3-5-17(6-4-16)31-9-11-35-12-10-31)14-22(26(33)34)29-25(23)32(30-24)18-7-8-20(27)21(28)13-18/h3-8,13-15H,9-12H2,1-2H3,(H,33,34)
InChIKeyDLVUHJPKXQVUGA-UHFFFAOYSA-N
MW478.50 g/mol
LogP5.02
Rot. Bonds5

About 1-(3,4-difluorophenyl)-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid

1-(3,4-difluorophenyl)-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126741996) has the molecular formula C26H24F2N4O3 and a molecular weight of 478.50 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126741996
Molecular FormulaC26H24F2N4O3
Molecular Weight478.50 g/mol
Exact Mass478.18
IUPAC Name1-(3,4-difluorophenyl)-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCC(C)c1nn(-c2ccc(F)c(F)c2)c2nc(C(=O)O)cc(-c3ccc(N4CCOCC4)cc3)c12
InChIInChI=1S/C26H24F2N4O3/c1-15(2)24-23-19(16-3-5-17(6-4-16)31-9-11-35-12-10-31)14-22(26(33)34)29-25(23)32(30-24)18-7-8-20(27)21(28)13-18/h3-8,13-15H,9-12H2,1-2H3,(H,33,34)
InChIKeyDLVUHJPKXQVUGA-UHFFFAOYSA-N
XLogP5.02
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.50
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 1-(3,4-difluorophenyl)-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126741996) is 1-(3,4-difluorophenyl)-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 1-(3,4-difluorophenyl)-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 1-(3,4-difluorophenyl)-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is CC(C)c1nn(-c2ccc(F)c(F)c2)c2nc(C(=O)O)cc(-c3ccc(N4CCOCC4)cc3)c12.
What is the InChIKey of 1-(3,4-difluorophenyl)-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is DLVUHJPKXQVUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O3/c1-15(2)24-23-19(16-3-5-17(6-4-16)31-9-11-35-12-10-31)14-22(26(33)34)29-25(23)32(30-24)18-7-8-20(27)21(28)13-18/h3-8,13-15H,9-12H2,1-2H3,(H,33,34).
What are the key properties of 1-(3,4-difluorophenyl)-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
1-(3,4-difluorophenyl)-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 478.50 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126741996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).