ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxylate

C25H22FN7O2 — CID 162669357

IUPACethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2-c2ccccc2F)c1N1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C25H22FN7O2/c1-2-35-25(34)19-15-29-24-18(16-30-33(24)21-8-4-3-7-20(21)26)22(19)31-10-12-32(13-11-31)23-17(14-27)6-5-9-28-23/h3-9,15-16H,2,10-13H2,1H3
InChIKeyBYTXDDOAJJUMRU-UHFFFAOYSA-N
MW471.50 g/mol
LogP3.33
Rot. Bonds5

About ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 162669357) has the molecular formula C25H22FN7O2 and a molecular weight of 471.50 g/mol. Its IUPAC name is ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID162669357
Molecular FormulaC25H22FN7O2
Molecular Weight471.50 g/mol
Exact Mass471.18
IUPAC Nameethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2-c2ccccc2F)c1N1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C25H22FN7O2/c1-2-35-25(34)19-15-29-24-18(16-30-33(24)21-8-4-3-7-20(21)26)22(19)31-10-12-32(13-11-31)23-17(14-27)6-5-9-28-23/h3-9,15-16H,2,10-13H2,1H3
InChIKeyBYTXDDOAJJUMRU-UHFFFAOYSA-N
XLogP3.33
TPSA100.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxylate (CID 162669357) is ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2-c2ccccc2F)c1N1CCN(c2ncccc2C#N)CC1.
What is the InChIKey of ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is BYTXDDOAJJUMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O2/c1-2-35-25(34)19-15-29-24-18(16-30-33(24)21-8-4-3-7-20(21)26)22(19)31-10-12-32(13-11-31)23-17(14-27)6-5-9-28-23/h3-9,15-16H,2,10-13H2,1H3.
What are the key properties of ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 471.50 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 162669357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).