2-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidine-1-carbonyl]benzonitrile

C24H22N6O — CID 118683591

About 2-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidine-1-carbonyl]benzonitrile

2-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidine-1-carbonyl]benzonitrile (PubChem CID 118683591) has the molecular formula C24H22N6O and a molecular weight of 410.48 g/mol. Its IUPAC name is 2-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidine-1-carbonyl]benzonitrile
• PubChem CID: 118683591
• Molecular Formula: C24H22N6O
• Molecular Weight: 410.48 g/mol
• Exact Mass: 410.19
• IUPAC Name: 2-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidine-1-carbonyl]benzonitrile
• SMILES: C[C@@H]1C[C@H](Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)c1ccccc1C#N
• InChI: InChI=1S/C24H22N6O/c1-16-8-17(14-29(16)24(31)22-5-3-2-4-19(22)10-25)15-30-23-7-6-18(9-20(23)13-28-30)21-11-26-27-12-21/h2-7,9,11-13,16-17H,8,14-15H2,1H3,(H,26,27)/t16-,17+/m1/s1
• InChIKey: YVYRUGHPLRAIRZ-SJORKVTESA-N
• XLogP: 3.85
• TPSA: 90.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.48
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidine-1-carbonyl]benzonitrile?

The IUPAC name of 2-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidine-1-carbonyl]benzonitrile (CID 118683591) is 2-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidine-1-carbonyl]benzonitrile.

What is the SMILES notation for 2-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidine-1-carbonyl]benzonitrile?

The canonical SMILES for 2-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidine-1-carbonyl]benzonitrile is C[C@@H]1C[C@H](Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)c1ccccc1C#N.

What is the InChIKey of 2-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidine-1-carbonyl]benzonitrile?

The InChIKey is YVYRUGHPLRAIRZ-SJORKVTESA-N. The full InChI is InChI=1S/C24H22N6O/c1-16-8-17(14-29(16)24(31)22-5-3-2-4-19(22)10-25)15-30-23-7-6-18(9-20(23)13-28-30)21-11-26-27-12-21/h2-7,9,11-13,16-17H,8,14-15H2,1H3,(H,26,27)/t16-,17+/m1/s1.

What are the key properties of 2-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidine-1-carbonyl]benzonitrile?

2-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 410.48 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 118683591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).