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

C24H22N6O — CID 118683591

IUPAC2-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidine-1-carbonyl]benzonitrile
SMILESC[C@@H]1C[C@H](Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)c1ccccc1C#N
InChIInChI=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
InChIKeyYVYRUGHPLRAIRZ-SJORKVTESA-N
MW410.48 g/mol
LogP3.85
Rot. Bonds4

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 Name2-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidine-1-carbonyl]benzonitrile
PubChem CID118683591
Molecular FormulaC24H22N6O
Molecular Weight410.48 g/mol
Exact Mass410.19
IUPAC Name2-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidine-1-carbonyl]benzonitrile
SMILESC[C@@H]1C[C@H](Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1C(=O)c1ccccc1C#N
InChIInChI=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
InChIKeyYVYRUGHPLRAIRZ-SJORKVTESA-N
XLogP3.85
TPSA90.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).