4,6-bis(4-fluorophenyl)-1-[(4-methylsulfonylphenyl)methyl]-5-pyridin-4-ylpyrazolo[3,4-b]pyridine

C31H22F2N4O2S — CID 10482737

IUPAC4,6-bis(4-fluorophenyl)-1-[(4-methylsulfonylphenyl)methyl]-5-pyridin-4-ylpyrazolo[3,4-b]pyridine
SMILESCS(=O)(=O)c1ccc(Cn2ncc3c(-c4ccc(F)cc4)c(-c4ccncc4)c(-c4ccc(F)cc4)nc32)cc1
InChIInChI=1S/C31H22F2N4O2S/c1-40(38,39)26-12-2-20(3-13-26)19-37-31-27(18-35-37)28(21-4-8-24(32)9-5-21)29(22-14-16-34-17-15-22)30(36-31)23-6-10-25(33)11-7-23/h2-18H,19H2,1H3
InChIKeyHEISWHXUVNKXQV-UHFFFAOYSA-N
MW552.61 g/mol
LogP6.56
Rot. Bonds6

About 4,6-bis(4-fluorophenyl)-1-[(4-methylsulfonylphenyl)methyl]-5-pyridin-4-ylpyrazolo[3,4-b]pyridine

4,6-bis(4-fluorophenyl)-1-[(4-methylsulfonylphenyl)methyl]-5-pyridin-4-ylpyrazolo[3,4-b]pyridine (PubChem CID 10482737) has the molecular formula C31H22F2N4O2S and a molecular weight of 552.61 g/mol. Its IUPAC name is 4,6-bis(4-fluorophenyl)-1-[(4-methylsulfonylphenyl)methyl]-5-pyridin-4-ylpyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name4,6-bis(4-fluorophenyl)-1-[(4-methylsulfonylphenyl)methyl]-5-pyridin-4-ylpyrazolo[3,4-b]pyridine
PubChem CID10482737
Molecular FormulaC31H22F2N4O2S
Molecular Weight552.61 g/mol
Exact Mass552.14
IUPAC Name4,6-bis(4-fluorophenyl)-1-[(4-methylsulfonylphenyl)methyl]-5-pyridin-4-ylpyrazolo[3,4-b]pyridine
SMILESCS(=O)(=O)c1ccc(Cn2ncc3c(-c4ccc(F)cc4)c(-c4ccncc4)c(-c4ccc(F)cc4)nc32)cc1
InChIInChI=1S/C31H22F2N4O2S/c1-40(38,39)26-12-2-20(3-13-26)19-37-31-27(18-35-37)28(21-4-8-24(32)9-5-21)29(22-14-16-34-17-15-22)30(36-31)23-6-10-25(33)11-7-23/h2-18H,19H2,1H3
InChIKeyHEISWHXUVNKXQV-UHFFFAOYSA-N
XLogP6.56
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.61
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(4-fluorophenyl)-1-[(4-methylsulfonylphenyl)methyl]-5-pyridin-4-ylpyrazolo[3,4-b]pyridine?
The IUPAC name of 4,6-bis(4-fluorophenyl)-1-[(4-methylsulfonylphenyl)methyl]-5-pyridin-4-ylpyrazolo[3,4-b]pyridine (CID 10482737) is 4,6-bis(4-fluorophenyl)-1-[(4-methylsulfonylphenyl)methyl]-5-pyridin-4-ylpyrazolo[3,4-b]pyridine.
What is the SMILES notation for 4,6-bis(4-fluorophenyl)-1-[(4-methylsulfonylphenyl)methyl]-5-pyridin-4-ylpyrazolo[3,4-b]pyridine?
The canonical SMILES for 4,6-bis(4-fluorophenyl)-1-[(4-methylsulfonylphenyl)methyl]-5-pyridin-4-ylpyrazolo[3,4-b]pyridine is CS(=O)(=O)c1ccc(Cn2ncc3c(-c4ccc(F)cc4)c(-c4ccncc4)c(-c4ccc(F)cc4)nc32)cc1.
What is the InChIKey of 4,6-bis(4-fluorophenyl)-1-[(4-methylsulfonylphenyl)methyl]-5-pyridin-4-ylpyrazolo[3,4-b]pyridine?
The InChIKey is HEISWHXUVNKXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F2N4O2S/c1-40(38,39)26-12-2-20(3-13-26)19-37-31-27(18-35-37)28(21-4-8-24(32)9-5-21)29(22-14-16-34-17-15-22)30(36-31)23-6-10-25(33)11-7-23/h2-18H,19H2,1H3.
What are the key properties of 4,6-bis(4-fluorophenyl)-1-[(4-methylsulfonylphenyl)methyl]-5-pyridin-4-ylpyrazolo[3,4-b]pyridine?
4,6-bis(4-fluorophenyl)-1-[(4-methylsulfonylphenyl)methyl]-5-pyridin-4-ylpyrazolo[3,4-b]pyridine has a molecular weight of 552.61 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(4-fluorophenyl)-1-[(4-methylsulfonylphenyl)methyl]-5-pyridin-4-ylpyrazolo[3,4-b]pyridine is sourced from PubChem (CID 10482737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).