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

C25H21F2N7O2 — CID 162658782

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

IUPACethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-(3,4-difluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2-c2ccc(F)c(F)c2)c1N1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C25H21F2N7O2/c1-2-36-25(35)19-14-30-24-18(15-31-34(24)17-5-6-20(26)21(27)12-17)22(19)32-8-10-33(11-9-32)23-16(13-28)4-3-7-29-23/h3-7,12,14-15H,2,8-11H2,1H3
InChIKeyGGMQTLJQVBDPQO-UHFFFAOYSA-N
MW489.49 g/mol
LogP3.47
Rot. Bonds5

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

Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-(3,4-difluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 162658782) has the molecular formula C25H21F2N7O2 and a molecular weight of 489.49 g/mol. Its IUPAC name is ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-(3,4-difluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound NameEthyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-(3,4-difluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID162658782
Molecular FormulaC25H21F2N7O2
Molecular Weight489.49 g/mol
Exact Mass489.17
IUPAC Nameethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-(3,4-difluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2-c2ccc(F)c(F)c2)c1N1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C25H21F2N7O2/c1-2-36-25(35)19-14-30-24-18(15-31-34(24)17-5-6-20(26)21(27)12-17)22(19)32-8-10-33(11-9-32)23-16(13-28)4-3-7-29-23/h3-7,12,14-15H,2,8-11H2,1H3
InChIKeyGGMQTLJQVBDPQO-UHFFFAOYSA-N
XLogP3.47
TPSA100.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 53.47
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-(3,4-difluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-(3,4-difluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxylate (CID 162658782) is ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-(3,4-difluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-(3,4-difluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-(3,4-difluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2-c2ccc(F)c(F)c2)c1N1CCN(c2ncccc2C#N)CC1.
What is the InChIKey of Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-(3,4-difluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is GGMQTLJQVBDPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N7O2/c1-2-36-25(35)19-14-30-24-18(15-31-34(24)17-5-6-20(26)21(27)12-17)22(19)32-8-10-33(11-9-32)23-16(13-28)4-3-7-29-23/h3-7,12,14-15H,2,8-11H2,1H3.
What are the key properties of Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-(3,4-difluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxylate?
Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-1-(3,4-difluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 489.49 g/mol, XLogP of 3.47, 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-(3,4-difluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 162658782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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