1-[[(5S)-1-[2-(2-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(2-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(3-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(4-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5S)-5-methyl-1-(2-phenylethylsulfonyl)pyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine

C₁₂₀H₁₃₁F₄N₂₅O₁₀S₅ — CID 158416118

About 1-[[(5S)-1-[2-(2-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(2-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(3-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(4-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5S)-5-methyl-1-(2-phenylethylsulfonyl)pyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine

1-[[(5S)-1-[2-(2-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(2-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(3-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(4-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5S)-5-methyl-1-(2-phenylethylsulfonyl)pyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine (PubChem CID 158416118) has the molecular formula C₁₂₀H₁₃₁F₄N₂₅O₁₀S₅ and a molecular weight of 2319.86 g/mol. Its IUPAC name is 1-[[(5S)-1-[2-(2-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(2-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(3-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(4-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5S)-5-methyl-1-(2-phenylethylsulfonyl)pyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine.

Molecular Properties

• Compound Name: 1-[[(5S)-1-[2-(2-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(2-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(3-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(4-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5S)-5-methyl-1-(2-phenylethylsulfonyl)pyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
• PubChem CID: 158416118
• Molecular Formula: C₁₂₀H₁₃₁F₄N₂₅O₁₀S₅
• Molecular Weight: 2319.86 g/mol
• Exact Mass: 2317.91
• IUPAC Name: 1-[[(5S)-1-[2-(2-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(2-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(3-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(4-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5S)-5-methyl-1-(2-phenylethylsulfonyl)pyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
• SMILES: C[C@@H]1CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)CCc1ccc(F)cc1.C[C@@H]1CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)CCc1cccc(F)c1.C[C@@H]1CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)CCc1ccccc1F.C[C@H]1CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)CCc1ccccc1.C[C@H]1CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)CCc1ccccc1F
• InChI: InChI=1S/4C24H26FN5O2S.C24H27N5O2S/c1-17-12-19(16-30(17)33(31,32)11-9-18-2-4-21(25)5-3-18)15-29-10-8-23-24(29)7-6-22(28-23)20-13-26-27-14-20;1-17-11-19(16-30(17)33(31,32)10-8-18-3-2-4-21(25)12-18)15-29-9-7-23-24(29)6-5-22(28-23)20-13-26-27-14-20;2*1-17-12-18(16-30(17)33(31,32)11-9-19-4-2-3-5-21(19)25)15-29-10-8-23-24(29)7-6-22(28-23)20-13-26-27-14-20;1-18-13-20(17-29(18)32(30,31)12-10-19-5-3-2-4-6-19)16-28-11-9-23-24(28)8-7-22(27-23)21-14-25-26-15-21/h2-8,10,13-14,17,19H,9,11-12,15-16H2,1H3,(H,26,27);2-7,9,12-14,17,19H,8,10-11,15-16H2,1H3,(H,26,27);2*2-8,10,13-14,17-18H,9,11-12,15-16H2,1H3,(H,26,27);2-9,11,14-15,18,20H,10,12-13,16-17H2,1H3,(H,25,26)/t2*17-,19?;2*17-,18?;18-,20?/m11100/s1
• InChIKey: GZXLGLXSNTWRAA-MPFHSVHXSA-N
• XLogP: 19.10
• TPSA: 419.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 35
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2319.86
LogP ≤ 5	19.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 1-[[(5S)-1-[2-(2-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(2-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(3-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(4-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5S)-5-methyl-1-(2-phenylethylsulfonyl)pyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?

The IUPAC name of 1-[[(5S)-1-[2-(2-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(2-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(3-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(4-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5S)-5-methyl-1-(2-phenylethylsulfonyl)pyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine (CID 158416118) is 1-[[(5S)-1-[2-(2-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(2-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(3-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(4-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5S)-5-methyl-1-(2-phenylethylsulfonyl)pyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine.

What is the SMILES notation for 1-[[(5S)-1-[2-(2-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(2-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(3-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(4-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5S)-5-methyl-1-(2-phenylethylsulfonyl)pyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?

The canonical SMILES for 1-[[(5S)-1-[2-(2-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(2-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(3-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(4-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5S)-5-methyl-1-(2-phenylethylsulfonyl)pyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine is C[C@@H]1CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)CCc1ccc(F)cc1.C[C@@H]1CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)CCc1cccc(F)c1.C[C@@H]1CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)CCc1ccccc1F.C[C@H]1CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)CCc1ccccc1.C[C@H]1CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)CCc1ccccc1F.

What is the InChIKey of 1-[[(5S)-1-[2-(2-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(2-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(3-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(4-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5S)-5-methyl-1-(2-phenylethylsulfonyl)pyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?

The InChIKey is GZXLGLXSNTWRAA-MPFHSVHXSA-N. The full InChI is InChI=1S/4C24H26FN5O2S.C24H27N5O2S/c1-17-12-19(16-30(17)33(31,32)11-9-18-2-4-21(25)5-3-18)15-29-10-8-23-24(29)7-6-22(28-23)20-13-26-27-14-20;1-17-11-19(16-30(17)33(31,32)10-8-18-3-2-4-21(25)12-18)15-29-9-7-23-24(29)6-5-22(28-23)20-13-26-27-14-20;2*1-17-12-18(16-30(17)33(31,32)11-9-19-4-2-3-5-21(19)25)15-29-10-8-23-24(29)7-6-22(28-23)20-13-26-27-14-20;1-18-13-20(17-29(18)32(30,31)12-10-19-5-3-2-4-6-19)16-28-11-9-23-24(28)8-7-22(27-23)21-14-25-26-15-21/h2-8,10,13-14,17,19H,9,11-12,15-16H2,1H3,(H,26,27);2-7,9,12-14,17,19H,8,10-11,15-16H2,1H3,(H,26,27);2*2-8,10,13-14,17-18H,9,11-12,15-16H2,1H3,(H,26,27);2-9,11,14-15,18,20H,10,12-13,16-17H2,1H3,(H,25,26)/t2*17-,19?;2*17-,18?;18-,20?/m11100/s1.

What are the key properties of 1-[[(5S)-1-[2-(2-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(2-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(3-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(4-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5S)-5-methyl-1-(2-phenylethylsulfonyl)pyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?

1-[[(5S)-1-[2-(2-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(2-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(3-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(4-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5S)-5-methyl-1-(2-phenylethylsulfonyl)pyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine has a molecular weight of 2319.86 g/mol, XLogP of 19.10, 35 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(5S)-1-[2-(2-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(2-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(3-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5R)-1-[2-(4-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine;1-[[(5S)-5-methyl-1-(2-phenylethylsulfonyl)pyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 158416118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158416118 — identifiers, structure, computed properties (public domain)

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