6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carbonitrile

C31H29N5O3 — CID 23634640

About 6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carbonitrile

6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carbonitrile (PubChem CID 23634640) has the molecular formula C31H29N5O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is 6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carbonitrile
• PubChem CID: 23634640
• Molecular Formula: C31H29N5O3
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.23
• IUPAC Name: 6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carbonitrile
• SMILES: COc1ccc(-n2nc(C#N)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
• InChI: InChI=1S/C31H29N5O3/c1-39-26-12-10-24(11-13-26)36-30-28(29(18-32)33-36)15-17-35(31(30)38)23-8-6-21(7-9-23)27-5-3-2-4-22(27)19-34-16-14-25(37)20-34/h2-13,25,37H,14-17,19-20H2,1H3/t25-/m1/s1
• InChIKey: HSEWIGIEWJQWBI-RUZDIDTESA-N
• XLogP: 4.19
• TPSA: 94.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carbonitrile (CID 23634640) is 6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carbonitrile is COc1ccc(-n2nc(C#N)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1.

What is the InChIKey of 6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carbonitrile?

The InChIKey is HSEWIGIEWJQWBI-RUZDIDTESA-N. The full InChI is InChI=1S/C31H29N5O3/c1-39-26-12-10-24(11-13-26)36-30-28(29(18-32)33-36)15-17-35(31(30)38)23-8-6-21(7-9-23)27-5-3-2-4-22(27)19-34-16-14-25(37)20-34/h2-13,25,37H,14-17,19-20H2,1H3/t25-/m1/s1.

What are the key properties of 6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carbonitrile?

6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carbonitrile has a molecular weight of 519.61 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carbonitrile is sourced from PubChem (CID 23634640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).