2-[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluoroanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide

C32H31F2N7O3 — CID 25252769

About 2-[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluoroanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide

2-[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluoroanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide (PubChem CID 25252769) has the molecular formula C32H31F2N7O3 and a molecular weight of 599.64 g/mol. Its IUPAC name is 2-[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluoroanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluoroanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide
• PubChem CID: 25252769
• Molecular Formula: C32H31F2N7O3
• Molecular Weight: 599.64 g/mol
• Exact Mass: 599.25
• IUPAC Name: 2-[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluoroanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide
• SMILES: CCN1CCC(COc2n[nH]c3nccc(Oc4ccc(Nc5ncccc5C(=O)Nc5ccc(F)cc5)cc4F)c23)CC1
• InChI: InChI=1S/C32H31F2N7O3/c1-2-41-16-12-20(13-17-41)19-43-32-28-27(11-15-36-30(28)39-40-32)44-26-10-9-23(18-25(26)34)37-29-24(4-3-14-35-29)31(42)38-22-7-5-21(33)6-8-22/h3-11,14-15,18,20H,2,12-13,16-17,19H2,1H3,(H,35,37)(H,38,42)(H,36,39,40)
• InChIKey: ZONOFDIUAQDMRQ-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 117.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.64
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluoroanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide?

The IUPAC name of 2-[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluoroanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide (CID 25252769) is 2-[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluoroanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide.

What is the SMILES notation for 2-[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluoroanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide?

The canonical SMILES for 2-[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluoroanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide is CCN1CCC(COc2n[nH]c3nccc(Oc4ccc(Nc5ncccc5C(=O)Nc5ccc(F)cc5)cc4F)c23)CC1.

What is the InChIKey of 2-[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluoroanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide?

The InChIKey is ZONOFDIUAQDMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N7O3/c1-2-41-16-12-20(13-17-41)19-43-32-28-27(11-15-36-30(28)39-40-32)44-26-10-9-23(18-25(26)34)37-29-24(4-3-14-35-29)31(42)38-22-7-5-21(33)6-8-22/h3-11,14-15,18,20H,2,12-13,16-17,19H2,1H3,(H,35,37)(H,38,42)(H,36,39,40).

What are the key properties of 2-[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluoroanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide?

2-[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluoroanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide has a molecular weight of 599.64 g/mol, XLogP of 6.53, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[(1-ethylpiperidin-4-yl)methoxy]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluoroanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 25252769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).