1-[[(3S,5R)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole

C23H23FN4O2S — CID 118678024

IUPAC1-[[(3S,5R)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole
SMILESC[C@@H]1C[C@@H](Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H23FN4O2S/c1-16-10-17(15-28(16)31(29,30)22-5-3-21(24)4-6-22)14-27-9-8-19-11-18(2-7-23(19)27)20-12-25-26-13-20/h2-9,11-13,16-17H,10,14-15H2,1H3,(H,25,26)/t16-,17+/m1/s1
InChIKeyOWNBSSHYMAZUQQ-SJORKVTESA-N
MW438.53 g/mol
LogP4.27
Rot. Bonds5

About 1-[[(3S,5R)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole

1-[[(3S,5R)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole (PubChem CID 118678024) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-[[(3S,5R)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole.

Molecular Properties

Compound Name1-[[(3S,5R)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole
PubChem CID118678024
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC Name1-[[(3S,5R)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole
SMILESC[C@@H]1C[C@@H](Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H23FN4O2S/c1-16-10-17(15-28(16)31(29,30)22-5-3-21(24)4-6-22)14-27-9-8-19-11-18(2-7-23(19)27)20-12-25-26-13-20/h2-9,11-13,16-17H,10,14-15H2,1H3,(H,25,26)/t16-,17+/m1/s1
InChIKeyOWNBSSHYMAZUQQ-SJORKVTESA-N
XLogP4.27
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazole-5-sulfonamide
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N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide
CID 44534362
3-(6-fluoro-1H-indazol-3-yl)-N-pyridin-3-ylbenzenesulfonamide
CID 164620720
N-[2,4-difluoro-3-[2-(1H-indazol-5-yl)ethynyl]phenyl]pyridine-3-sulfonamide
CID 122179524
N-[3-(6-fluoro-1H-indazol-3-yl)phenyl]pyridine-3-sulfonamide
CID 155424836
9-methyl-5-[3-(1H-pyrazol-5-yl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 58258825
N-[[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
CID 137116468
3-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine
CID 162773044
US11787780, Example 13
CID 163518189
US11787780, Example 12
CID 163518190
US11787780, Example 6
CID 163619812

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,5R)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole?
The IUPAC name of 1-[[(3S,5R)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole (CID 118678024) is 1-[[(3S,5R)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole.
What is the SMILES notation for 1-[[(3S,5R)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole?
The canonical SMILES for 1-[[(3S,5R)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole is C[C@@H]1C[C@@H](Cn2ccc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[[(3S,5R)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole?
The InChIKey is OWNBSSHYMAZUQQ-SJORKVTESA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-16-10-17(15-28(16)31(29,30)22-5-3-21(24)4-6-22)14-27-9-8-19-11-18(2-7-23(19)27)20-12-25-26-13-20/h2-9,11-13,16-17H,10,14-15H2,1H3,(H,25,26)/t16-,17+/m1/s1.
What are the key properties of 1-[[(3S,5R)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole?
1-[[(3S,5R)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole has a molecular weight of 438.53 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,5R)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indole is sourced from PubChem (CID 118678024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).