3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-ethenyl-5-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C22H21ClFN5O2 — CID 123625751

IUPAC3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-ethenyl-5-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESC=Cc1cc(F)c(-c2[nH]nc3ncc(Cl)cc23)nc1NC1C2CCC(CC2)C1C(=O)O
InChIInChI=1S/C22H21ClFN5O2/c1-2-10-7-15(24)19(18-14-8-13(23)9-25-21(14)29-28-18)27-20(10)26-17-12-5-3-11(4-6-12)16(17)22(30)31/h2,7-9,11-12,16-17H,1,3-6H2,(H,26,27)(H,30,31)(H,25,28,29)
InChIKeyBQMRGCQWLFNLGV-UHFFFAOYSA-N
MW441.89 g/mol
LogP4.76
Rot. Bonds5

About 3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-ethenyl-5-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-ethenyl-5-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 123625751) has the molecular formula C22H21ClFN5O2 and a molecular weight of 441.89 g/mol. Its IUPAC name is 3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-ethenyl-5-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-ethenyl-5-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID123625751
Molecular FormulaC22H21ClFN5O2
Molecular Weight441.89 g/mol
Exact Mass441.14
IUPAC Name3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-ethenyl-5-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESC=Cc1cc(F)c(-c2[nH]nc3ncc(Cl)cc23)nc1NC1C2CCC(CC2)C1C(=O)O
InChIInChI=1S/C22H21ClFN5O2/c1-2-10-7-15(24)19(18-14-8-13(23)9-25-21(14)29-28-18)27-20(10)26-17-12-5-3-11(4-6-12)16(17)22(30)31/h2,7-9,11-12,16-17H,1,3-6H2,(H,26,27)(H,30,31)(H,25,28,29)
InChIKeyBQMRGCQWLFNLGV-UHFFFAOYSA-N
XLogP4.76
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-ethenyl-5-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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(1R,2S,3S,4S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
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(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
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US10987354, Example 4
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(1S,2S,3S,4R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-ethenyl-5-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-ethenyl-5-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 123625751) is 3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-ethenyl-5-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-ethenyl-5-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-ethenyl-5-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is C=Cc1cc(F)c(-c2[nH]nc3ncc(Cl)cc23)nc1NC1C2CCC(CC2)C1C(=O)O.
What is the InChIKey of 3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-ethenyl-5-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is BQMRGCQWLFNLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O2/c1-2-10-7-15(24)19(18-14-8-13(23)9-25-21(14)29-28-18)27-20(10)26-17-12-5-3-11(4-6-12)16(17)22(30)31/h2,7-9,11-12,16-17H,1,3-6H2,(H,26,27)(H,30,31)(H,25,28,29).
What are the key properties of 3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-ethenyl-5-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-ethenyl-5-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 441.89 g/mol, XLogP of 4.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-ethenyl-5-fluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 123625751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).