3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile

C23H22N6O2S — CID 154402542

IUPAC3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESC[C@H]1C[C@@H](Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C23H22N6O2S/c1-16-7-18(15-29(16)32(30,31)22-4-2-3-17(8-22)10-24)14-28-23-6-5-19(9-20(23)13-27-28)21-11-25-26-12-21/h2-6,8-9,11-13,16,18H,7,14-15H2,1H3,(H,25,26)/t16-,18-/m0/s1
InChIKeyCEYYBAKPJATFAM-WMZOPIPTSA-N
MW446.54 g/mol
LogP3.40
Rot. Bonds5

About 3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile

3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 154402542) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is 3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID154402542
Molecular FormulaC23H22N6O2S
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC Name3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESC[C@H]1C[C@@H](Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C23H22N6O2S/c1-16-7-18(15-29(16)32(30,31)22-4-2-3-17(8-22)10-24)14-28-23-6-5-19(9-20(23)13-27-28)21-11-25-26-12-21/h2-6,8-9,11-13,16,18H,7,14-15H2,1H3,(H,25,26)/t16-,18-/m0/s1
InChIKeyCEYYBAKPJATFAM-WMZOPIPTSA-N
XLogP3.40
TPSA107.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile (CID 154402542) is 3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile is C[C@H]1C[C@@H](Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is CEYYBAKPJATFAM-WMZOPIPTSA-N. The full InChI is InChI=1S/C23H22N6O2S/c1-16-7-18(15-29(16)32(30,31)22-4-2-3-17(8-22)10-24)14-28-23-6-5-19(9-20(23)13-27-28)21-11-25-26-12-21/h2-6,8-9,11-13,16,18H,7,14-15H2,1H3,(H,25,26)/t16-,18-/m0/s1.
What are the key properties of 3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile?
3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 446.54 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 154402542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).