4-[2-[(6-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile

C20H15FN6 — CID 66559554

IUPAC4-[2-[(6-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccnc(NCc2[nH]nc3nc(F)ccc23)c1
InChIInChI=1S/C20H15FN6/c1-12-8-13(10-22)2-3-15(12)14-6-7-23-19(9-14)24-11-17-16-4-5-18(21)25-20(16)27-26-17/h2-9H,11H2,1H3,(H,23,24)(H,25,26,27)
InChIKeyZBSBZEVAXLBBKU-UHFFFAOYSA-N
MW358.38 g/mol
LogP3.95
Rot. Bonds4

About 4-[2-[(6-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile

4-[2-[(6-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile (PubChem CID 66559554) has the molecular formula C20H15FN6 and a molecular weight of 358.38 g/mol. Its IUPAC name is 4-[2-[(6-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[2-[(6-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile
PubChem CID66559554
Molecular FormulaC20H15FN6
Molecular Weight358.38 g/mol
Exact Mass358.13
IUPAC Name4-[2-[(6-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccnc(NCc2[nH]nc3nc(F)ccc23)c1
InChIInChI=1S/C20H15FN6/c1-12-8-13(10-22)2-3-15(12)14-6-7-23-19(9-14)24-11-17-16-4-5-18(21)25-20(16)27-26-17/h2-9H,11H2,1H3,(H,23,24)(H,25,26,27)
InChIKeyZBSBZEVAXLBBKU-UHFFFAOYSA-N
XLogP3.95
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[2-[(6-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile?
The IUPAC name of 4-[2-[(6-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile (CID 66559554) is 4-[2-[(6-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[2-[(6-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[2-[(6-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1-c1ccnc(NCc2[nH]nc3nc(F)ccc23)c1.
What is the InChIKey of 4-[2-[(6-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile?
The InChIKey is ZBSBZEVAXLBBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN6/c1-12-8-13(10-22)2-3-15(12)14-6-7-23-19(9-14)24-11-17-16-4-5-18(21)25-20(16)27-26-17/h2-9H,11H2,1H3,(H,23,24)(H,25,26,27).
What are the key properties of 4-[2-[(6-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile?
4-[2-[(6-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile has a molecular weight of 358.38 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile is sourced from PubChem (CID 66559554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).