N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-methylpiperidin-4-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-3-phenylbenzamide

C39H37FN6O3 — CID 68516446

About N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-methylpiperidin-4-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-3-phenylbenzamide

N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-methylpiperidin-4-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-3-phenylbenzamide (PubChem CID 68516446) has the molecular formula C39H37FN6O3 and a molecular weight of 656.76 g/mol. Its IUPAC name is N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-methylpiperidin-4-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-3-phenylbenzamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-methylpiperidin-4-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-3-phenylbenzamide
• PubChem CID: 68516446
• Molecular Formula: C39H37FN6O3
• Molecular Weight: 656.76 g/mol
• Exact Mass: 656.29
• IUPAC Name: N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-methylpiperidin-4-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-3-phenylbenzamide
• SMILES: COc1ccc(Cn2nc(NC3CCN(C)CC3)c3c(Oc4ccc(NC(=O)c5cccc(-c6ccccc6)c5)cc4F)ccnc32)cc1
• InChI: InChI=1S/C39H37FN6O3/c1-45-21-18-30(19-22-45)42-37-36-35(17-20-41-38(36)46(44-37)25-26-11-14-32(48-2)15-12-26)49-34-16-13-31(24-33(34)40)43-39(47)29-10-6-9-28(23-29)27-7-4-3-5-8-27/h3-17,20,23-24,30H,18-19,21-22,25H2,1-2H3,(H,42,44)(H,43,47)
• InChIKey: NTVGQFIUUSMYFF-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.76
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-methylpiperidin-4-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-3-phenylbenzamide?

The IUPAC name of N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-methylpiperidin-4-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-3-phenylbenzamide (CID 68516446) is N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-methylpiperidin-4-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-3-phenylbenzamide.

What is the SMILES notation for N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-methylpiperidin-4-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-3-phenylbenzamide?

The canonical SMILES for N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-methylpiperidin-4-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-3-phenylbenzamide is COc1ccc(Cn2nc(NC3CCN(C)CC3)c3c(Oc4ccc(NC(=O)c5cccc(-c6ccccc6)c5)cc4F)ccnc32)cc1.

What is the InChIKey of N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-methylpiperidin-4-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-3-phenylbenzamide?

The InChIKey is NTVGQFIUUSMYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37FN6O3/c1-45-21-18-30(19-22-45)42-37-36-35(17-20-41-38(36)46(44-37)25-26-11-14-32(48-2)15-12-26)49-34-16-13-31(24-33(34)40)43-39(47)29-10-6-9-28(23-29)27-7-4-3-5-8-27/h3-17,20,23-24,30H,18-19,21-22,25H2,1-2H3,(H,42,44)(H,43,47).

What are the key properties of N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-methylpiperidin-4-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-3-phenylbenzamide?

N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-methylpiperidin-4-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-3-phenylbenzamide has a molecular weight of 656.76 g/mol, XLogP of 7.84, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-methylpiperidin-4-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-3-phenylbenzamide is sourced from PubChem (CID 68516446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).