3-(5-ethyl-4-methylsulfonylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine

C20H18FN5O2S — CID 22714273

IUPAC3-(5-ethyl-4-methylsulfonylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine
SMILESCCc1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1S(C)(=O)=O
InChIInChI=1S/C20H18FN5O2S/c1-3-13-11-23-18(24-20(13)29(2,27)28)17-15-8-6-10-22-19(15)26(25-17)12-14-7-4-5-9-16(14)21/h4-11H,3,12H2,1-2H3
InChIKeyBQAKLTUUCSPFPF-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.04
Rot. Bonds5

About 3-(5-ethyl-4-methylsulfonylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine

3-(5-ethyl-4-methylsulfonylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine (PubChem CID 22714273) has the molecular formula C20H18FN5O2S and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-(5-ethyl-4-methylsulfonylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name3-(5-ethyl-4-methylsulfonylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine
PubChem CID22714273
Molecular FormulaC20H18FN5O2S
Molecular Weight411.46 g/mol
Exact Mass411.12
IUPAC Name3-(5-ethyl-4-methylsulfonylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine
SMILESCCc1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1S(C)(=O)=O
InChIInChI=1S/C20H18FN5O2S/c1-3-13-11-23-18(24-20(13)29(2,27)28)17-15-8-6-10-22-19(15)26(25-17)12-14-7-4-5-9-16(14)21/h4-11H,3,12H2,1-2H3
InChIKeyBQAKLTUUCSPFPF-UHFFFAOYSA-N
XLogP3.04
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-4-methylsulfonylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine?
The IUPAC name of 3-(5-ethyl-4-methylsulfonylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine (CID 22714273) is 3-(5-ethyl-4-methylsulfonylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 3-(5-ethyl-4-methylsulfonylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine?
The canonical SMILES for 3-(5-ethyl-4-methylsulfonylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine is CCc1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1S(C)(=O)=O.
What is the InChIKey of 3-(5-ethyl-4-methylsulfonylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine?
The InChIKey is BQAKLTUUCSPFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2S/c1-3-13-11-23-18(24-20(13)29(2,27)28)17-15-8-6-10-22-19(15)26(25-17)12-14-7-4-5-9-16(14)21/h4-11H,3,12H2,1-2H3.
What are the key properties of 3-(5-ethyl-4-methylsulfonylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine?
3-(5-ethyl-4-methylsulfonylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine has a molecular weight of 411.46 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-4-methylsulfonylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 22714273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).