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Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylate

C26H22F3N7O2 — CID 162649771

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2-c2cccc(C(F)(F)F)c2)c1N1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C26H22F3N7O2/c1-2-38-25(37)21-15-32-24-20(16-33-36(24)19-7-3-6-18(13-19)26(27,28)29)22(21)34-9-11-35(12-10-34)23-17(14-30)5-4-8-31-23/h3-8,13,15-16H,2,9-12H2,1H3
InChIKeyHSOQUFUCMKOKNK-UHFFFAOYSA-N
MW521.50 g/mol
LogP4.21
Rot. Bonds5

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

Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 162649771) has the molecular formula C26H22F3N7O2 and a molecular weight of 521.50 g/mol. Its IUPAC name is ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound NameEthyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID162649771
Molecular FormulaC26H22F3N7O2
Molecular Weight521.50 g/mol
Exact Mass521.18
IUPAC Nameethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2-c2cccc(C(F)(F)F)c2)c1N1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C26H22F3N7O2/c1-2-38-25(37)21-15-32-24-20(16-33-36(24)19-7-3-6-18(13-19)26(27,28)29)22(21)34-9-11-35(12-10-34)23-17(14-30)5-4-8-31-23/h3-8,13,15-16H,2,9-12H2,1H3
InChIKeyHSOQUFUCMKOKNK-UHFFFAOYSA-N
XLogP4.21
TPSA100.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 54.21
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-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylate (CID 162649771) is ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2-c2cccc(C(F)(F)F)c2)c1N1CCN(c2ncccc2C#N)CC1.
What is the InChIKey of Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is HSOQUFUCMKOKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O2/c1-2-38-25(37)21-15-32-24-20(16-33-36(24)19-7-3-6-18(13-19)26(27,28)29)22(21)34-9-11-35(12-10-34)23-17(14-30)5-4-8-31-23/h3-8,13,15-16H,2,9-12H2,1H3.
What are the key properties of Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylate?
Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 521.50 g/mol, XLogP of 4.21, 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-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 162649771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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