5-[(3R)-4-(3,4-difluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-1-(4-fluorophenyl)indazole

C24H21F3N4O2S — CID 163652456

IUPAC5-[(3R)-4-(3,4-difluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-1-(4-fluorophenyl)indazole
SMILESC[C@@H]1CN(c2ccc3c(cnn3-c3ccc(F)cc3)c2)CCN1S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C24H21F3N4O2S/c1-16-15-29(10-11-30(16)34(32,33)21-7-8-22(26)23(27)13-21)20-6-9-24-17(12-20)14-28-31(24)19-4-2-18(25)3-5-19/h2-9,12-14,16H,10-11,15H2,1H3/t16-/m1/s1
InChIKeyINJNASFHWQXILQ-MRXNPFEDSA-N
MW486.52 g/mol
LogP4.34
Rot. Bonds4

About 5-[(3R)-4-(3,4-difluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-1-(4-fluorophenyl)indazole

5-[(3R)-4-(3,4-difluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-1-(4-fluorophenyl)indazole (PubChem CID 163652456) has the molecular formula C24H21F3N4O2S and a molecular weight of 486.52 g/mol. Its IUPAC name is 5-[(3R)-4-(3,4-difluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-1-(4-fluorophenyl)indazole.

Molecular Properties

Compound Name5-[(3R)-4-(3,4-difluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-1-(4-fluorophenyl)indazole
PubChem CID163652456
Molecular FormulaC24H21F3N4O2S
Molecular Weight486.52 g/mol
Exact Mass486.13
IUPAC Name5-[(3R)-4-(3,4-difluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-1-(4-fluorophenyl)indazole
SMILESC[C@@H]1CN(c2ccc3c(cnn3-c3ccc(F)cc3)c2)CCN1S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C24H21F3N4O2S/c1-16-15-29(10-11-30(16)34(32,33)21-7-8-22(26)23(27)13-21)20-6-9-24-17(12-20)14-28-31(24)19-4-2-18(25)3-5-19/h2-9,12-14,16H,10-11,15H2,1H3/t16-/m1/s1
InChIKeyINJNASFHWQXILQ-MRXNPFEDSA-N
XLogP4.34
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2s)-1-[[1-(4-Fluorophenyl)indazol-4-Yl]amino]propan-2-Yl]-2,4,6-Trimethyl-Benzenesulfonamide
CID 16666386
1-(Benzenesulfonyl)-4-piperazin-1-ylindazole
CID 9840981
(4aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4a-(piperidin-1-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11562491
1-(4-Fluorobenzenesulfonyl)-3-(4-methylpiperazin-1-yl)-1h-indole
CID 23624297
1-[(4aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine
CID 11525591
1-[(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine
CID 11533163
(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(pyrrolidin-1-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11656415
1-cyclopentyl-N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-3,5-dimethylpyrazole-4-sulfonamide
CID 16665449
N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]-3-methylbutan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 16665533
N-[(2S)-4-[1-(4-fluorophenyl)indazol-4-yl]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 16665608
2,4,6-trimethyl-N-[(2S)-1-[(1-phenylindazol-4-yl)amino]propan-2-yl]benzenesulfonamide
CID 16666472
N-Benzenesulfonyl-5-(4-methylpiperazin-1-yl)-indole
CID 22015412

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-4-(3,4-difluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-1-(4-fluorophenyl)indazole?
The IUPAC name of 5-[(3R)-4-(3,4-difluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-1-(4-fluorophenyl)indazole (CID 163652456) is 5-[(3R)-4-(3,4-difluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-1-(4-fluorophenyl)indazole.
What is the SMILES notation for 5-[(3R)-4-(3,4-difluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-1-(4-fluorophenyl)indazole?
The canonical SMILES for 5-[(3R)-4-(3,4-difluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-1-(4-fluorophenyl)indazole is C[C@@H]1CN(c2ccc3c(cnn3-c3ccc(F)cc3)c2)CCN1S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 5-[(3R)-4-(3,4-difluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-1-(4-fluorophenyl)indazole?
The InChIKey is INJNASFHWQXILQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H21F3N4O2S/c1-16-15-29(10-11-30(16)34(32,33)21-7-8-22(26)23(27)13-21)20-6-9-24-17(12-20)14-28-31(24)19-4-2-18(25)3-5-19/h2-9,12-14,16H,10-11,15H2,1H3/t16-/m1/s1.
What are the key properties of 5-[(3R)-4-(3,4-difluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-1-(4-fluorophenyl)indazole?
5-[(3R)-4-(3,4-difluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-1-(4-fluorophenyl)indazole has a molecular weight of 486.52 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-4-(3,4-difluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-1-(4-fluorophenyl)indazole is sourced from PubChem (CID 163652456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).