3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

C24H27F2N5O2S — CID 158172616

IUPAC3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCC(C)(C)Sc1nc(-c2[nH]nc3ncc(F)cc23)nc(CC2C3CCC(CC3)C2C(=O)O)c1F
InChIInChI=1S/C24H27F2N5O2S/c1-24(2,3)34-22-18(26)16(9-14-11-4-6-12(7-5-11)17(14)23(32)33)28-21(29-22)19-15-8-13(25)10-27-20(15)31-30-19/h8,10-12,14,17H,4-7,9H2,1-3H3,(H,32,33)(H,27,30,31)
InChIKeyCMFPONHBPUCSIE-UHFFFAOYSA-N
MW487.58 g/mol
LogP5.26
Rot. Bonds5

About 3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 158172616) has the molecular formula C24H27F2N5O2S and a molecular weight of 487.58 g/mol. Its IUPAC name is 3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID158172616
Molecular FormulaC24H27F2N5O2S
Molecular Weight487.58 g/mol
Exact Mass487.19
IUPAC Name3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCC(C)(C)Sc1nc(-c2[nH]nc3ncc(F)cc23)nc(CC2C3CCC(CC3)C2C(=O)O)c1F
InChIInChI=1S/C24H27F2N5O2S/c1-24(2,3)34-22-18(26)16(9-14-11-4-6-12(7-5-11)17(14)23(32)33)28-21(29-22)19-15-8-13(25)10-27-20(15)31-30-19/h8,10-12,14,17H,4-7,9H2,1-3H3,(H,32,33)(H,27,30,31)
InChIKeyCMFPONHBPUCSIE-UHFFFAOYSA-N
XLogP5.26
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 158172616) is 3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is CC(C)(C)Sc1nc(-c2[nH]nc3ncc(F)cc23)nc(CC2C3CCC(CC3)C2C(=O)O)c1F.
What is the InChIKey of 3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is CMFPONHBPUCSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O2S/c1-24(2,3)34-22-18(26)16(9-14-11-4-6-12(7-5-11)17(14)23(32)33)28-21(29-22)19-15-8-13(25)10-27-20(15)31-30-19/h8,10-12,14,17H,4-7,9H2,1-3H3,(H,32,33)(H,27,30,31).
What are the key properties of 3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 487.58 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 158172616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).