3-[4,6-bis(4-fluorophenyl)-5-(2-methylsulfonylpyrimidin-4-yl)pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol

C26H21F2N5O3S — CID 67014850

IUPAC3-[4,6-bis(4-fluorophenyl)-5-(2-methylsulfonylpyrimidin-4-yl)pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol
SMILESCS(=O)(=O)c1nccc(-c2c(-c3ccc(F)cc3)nc3nn(CCCO)cc3c2-c2ccc(F)cc2)n1
InChIInChI=1S/C26H21F2N5O3S/c1-37(35,36)26-29-12-11-21(30-26)23-22(16-3-7-18(27)8-4-16)20-15-33(13-2-14-34)32-25(20)31-24(23)17-5-9-19(28)10-6-17/h3-12,15,34H,2,13-14H2,1H3
InChIKeyXMNCFXCILXEIBJ-UHFFFAOYSA-N
MW521.55 g/mol
LogP4.29
Rot. Bonds7

About 3-[4,6-bis(4-fluorophenyl)-5-(2-methylsulfonylpyrimidin-4-yl)pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol

3-[4,6-bis(4-fluorophenyl)-5-(2-methylsulfonylpyrimidin-4-yl)pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol (PubChem CID 67014850) has the molecular formula C26H21F2N5O3S and a molecular weight of 521.55 g/mol. Its IUPAC name is 3-[4,6-bis(4-fluorophenyl)-5-(2-methylsulfonylpyrimidin-4-yl)pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4,6-bis(4-fluorophenyl)-5-(2-methylsulfonylpyrimidin-4-yl)pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol
PubChem CID67014850
Molecular FormulaC26H21F2N5O3S
Molecular Weight521.55 g/mol
Exact Mass521.13
IUPAC Name3-[4,6-bis(4-fluorophenyl)-5-(2-methylsulfonylpyrimidin-4-yl)pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol
SMILESCS(=O)(=O)c1nccc(-c2c(-c3ccc(F)cc3)nc3nn(CCCO)cc3c2-c2ccc(F)cc2)n1
InChIInChI=1S/C26H21F2N5O3S/c1-37(35,36)26-29-12-11-21(30-26)23-22(16-3-7-18(27)8-4-16)20-15-33(13-2-14-34)32-25(20)31-24(23)17-5-9-19(28)10-6-17/h3-12,15,34H,2,13-14H2,1H3
InChIKeyXMNCFXCILXEIBJ-UHFFFAOYSA-N
XLogP4.29
TPSA110.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4,6-bis(4-fluorophenyl)-5-(2-methylsulfonylpyrimidin-4-yl)pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol?
The IUPAC name of 3-[4,6-bis(4-fluorophenyl)-5-(2-methylsulfonylpyrimidin-4-yl)pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol (CID 67014850) is 3-[4,6-bis(4-fluorophenyl)-5-(2-methylsulfonylpyrimidin-4-yl)pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[4,6-bis(4-fluorophenyl)-5-(2-methylsulfonylpyrimidin-4-yl)pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol?
The canonical SMILES for 3-[4,6-bis(4-fluorophenyl)-5-(2-methylsulfonylpyrimidin-4-yl)pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol is CS(=O)(=O)c1nccc(-c2c(-c3ccc(F)cc3)nc3nn(CCCO)cc3c2-c2ccc(F)cc2)n1.
What is the InChIKey of 3-[4,6-bis(4-fluorophenyl)-5-(2-methylsulfonylpyrimidin-4-yl)pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol?
The InChIKey is XMNCFXCILXEIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O3S/c1-37(35,36)26-29-12-11-21(30-26)23-22(16-3-7-18(27)8-4-16)20-15-33(13-2-14-34)32-25(20)31-24(23)17-5-9-19(28)10-6-17/h3-12,15,34H,2,13-14H2,1H3.
What are the key properties of 3-[4,6-bis(4-fluorophenyl)-5-(2-methylsulfonylpyrimidin-4-yl)pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol?
3-[4,6-bis(4-fluorophenyl)-5-(2-methylsulfonylpyrimidin-4-yl)pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol has a molecular weight of 521.55 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-bis(4-fluorophenyl)-5-(2-methylsulfonylpyrimidin-4-yl)pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol is sourced from PubChem (CID 67014850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).