1-[[(3S,5R)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole

C22H21F2N5O2S — CID 118674522

IUPAC1-[[(3S,5R)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole
SMILESC[C@@H]1C[C@@H](Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1cccc(F)c1F
InChIInChI=1S/C22H21F2N5O2S/c1-14-7-15(13-29(14)32(30,31)21-4-2-3-19(23)22(21)24)12-28-20-6-5-16(8-17(20)11-27-28)18-9-25-26-10-18/h2-6,8-11,14-15H,7,12-13H2,1H3,(H,25,26)/t14-,15+/m1/s1
InChIKeyXIFLAMUUAOJAFQ-CABCVRRESA-N
MW457.51 g/mol
LogP3.80
Rot. Bonds5

About 1-[[(3S,5R)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole

1-[[(3S,5R)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole (PubChem CID 118674522) has the molecular formula C22H21F2N5O2S and a molecular weight of 457.51 g/mol. Its IUPAC name is 1-[[(3S,5R)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole.

Molecular Properties

Compound Name1-[[(3S,5R)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole
PubChem CID118674522
Molecular FormulaC22H21F2N5O2S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC Name1-[[(3S,5R)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole
SMILESC[C@@H]1C[C@@H](Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1cccc(F)c1F
InChIInChI=1S/C22H21F2N5O2S/c1-14-7-15(13-29(14)32(30,31)21-4-2-3-19(23)22(21)24)12-28-20-6-5-16(8-17(20)11-27-28)18-9-25-26-10-18/h2-6,8-11,14-15H,7,12-13H2,1H3,(H,25,26)/t14-,15+/m1/s1
InChIKeyXIFLAMUUAOJAFQ-CABCVRRESA-N
XLogP3.80
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[(3S,5R)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,5R)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole?
The IUPAC name of 1-[[(3S,5R)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole (CID 118674522) is 1-[[(3S,5R)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole.
What is the SMILES notation for 1-[[(3S,5R)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole?
The canonical SMILES for 1-[[(3S,5R)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole is C[C@@H]1C[C@@H](Cn2ncc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1cccc(F)c1F.
What is the InChIKey of 1-[[(3S,5R)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole?
The InChIKey is XIFLAMUUAOJAFQ-CABCVRRESA-N. The full InChI is InChI=1S/C22H21F2N5O2S/c1-14-7-15(13-29(14)32(30,31)21-4-2-3-19(23)22(21)24)12-28-20-6-5-16(8-17(20)11-27-28)18-9-25-26-10-18/h2-6,8-11,14-15H,7,12-13H2,1H3,(H,25,26)/t14-,15+/m1/s1.
What are the key properties of 1-[[(3S,5R)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole?
1-[[(3S,5R)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole has a molecular weight of 457.51 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,5R)-1-(2,3-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole is sourced from PubChem (CID 118674522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).