2-[3-fluoro-4-[[3-[(1-methylpiperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide

C30H28F2N8O2 — CID 59304372

IUPAC2-[3-fluoro-4-[[3-[(1-methylpiperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide
SMILESCN1CCC(Nc2n[nH]c3nccc(Oc4ccc(Nc5ncccc5C(=O)Nc5ccc(F)cc5)cc4F)c23)CC1
InChIInChI=1S/C30H28F2N8O2/c1-40-15-11-20(12-16-40)35-29-26-25(10-14-34-28(26)38-39-29)42-24-9-8-21(17-23(24)32)36-27-22(3-2-13-33-27)30(41)37-19-6-4-18(31)5-7-19/h2-10,13-14,17,20H,11-12,15-16H2,1H3,(H,33,36)(H,37,41)(H2,34,35,38,39)
InChIKeyZICAZXCZHGFFQS-UHFFFAOYSA-N
MW570.60 g/mol
LogP5.93
Rot. Bonds8

About 2-[3-fluoro-4-[[3-[(1-methylpiperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide

2-[3-fluoro-4-[[3-[(1-methylpiperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide (PubChem CID 59304372) has the molecular formula C30H28F2N8O2 and a molecular weight of 570.60 g/mol. Its IUPAC name is 2-[3-fluoro-4-[[3-[(1-methylpiperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-fluoro-4-[[3-[(1-methylpiperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide
PubChem CID59304372
Molecular FormulaC30H28F2N8O2
Molecular Weight570.60 g/mol
Exact Mass570.23
IUPAC Name2-[3-fluoro-4-[[3-[(1-methylpiperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide
SMILESCN1CCC(Nc2n[nH]c3nccc(Oc4ccc(Nc5ncccc5C(=O)Nc5ccc(F)cc5)cc4F)c23)CC1
InChIInChI=1S/C30H28F2N8O2/c1-40-15-11-20(12-16-40)35-29-26-25(10-14-34-28(26)38-39-29)42-24-9-8-21(17-23(24)32)36-27-22(3-2-13-33-27)30(41)37-19-6-4-18(31)5-7-19/h2-10,13-14,17,20H,11-12,15-16H2,1H3,(H,33,36)(H,37,41)(H2,34,35,38,39)
InChIKeyZICAZXCZHGFFQS-UHFFFAOYSA-N
XLogP5.93
TPSA120.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.60
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[3-fluoro-4-[[3-[(1-methylpiperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[[3-[(1-methylpiperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide?
The IUPAC name of 2-[3-fluoro-4-[[3-[(1-methylpiperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide (CID 59304372) is 2-[3-fluoro-4-[[3-[(1-methylpiperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[3-fluoro-4-[[3-[(1-methylpiperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[3-fluoro-4-[[3-[(1-methylpiperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide is CN1CCC(Nc2n[nH]c3nccc(Oc4ccc(Nc5ncccc5C(=O)Nc5ccc(F)cc5)cc4F)c23)CC1.
What is the InChIKey of 2-[3-fluoro-4-[[3-[(1-methylpiperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide?
The InChIKey is ZICAZXCZHGFFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N8O2/c1-40-15-11-20(12-16-40)35-29-26-25(10-14-34-28(26)38-39-29)42-24-9-8-21(17-23(24)32)36-27-22(3-2-13-33-27)30(41)37-19-6-4-18(31)5-7-19/h2-10,13-14,17,20H,11-12,15-16H2,1H3,(H,33,36)(H,37,41)(H2,34,35,38,39).
What are the key properties of 2-[3-fluoro-4-[[3-[(1-methylpiperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide?
2-[3-fluoro-4-[[3-[(1-methylpiperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide has a molecular weight of 570.60 g/mol, XLogP of 5.93, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[[3-[(1-methylpiperidin-4-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 59304372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).