1-[[(3S,5R)-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine

C₂₃H₂₄FN₅O₂S — CID 118676681

About 1-[[(3S,5R)-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine

1-[[(3S,5R)-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine (PubChem CID 118676681) has the molecular formula C₂₃H₂₄FN₅O₂S and a molecular weight of 453.54 g/mol. Its IUPAC name is 1-[[(3S,5R)-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine.

Molecular Properties

• Compound Name: 1-[[(3S,5R)-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
• PubChem CID: 118676681
• Molecular Formula: C₂₃H₂₄FN₅O₂S
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.16
• IUPAC Name: 1-[[(3S,5R)-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
• SMILES: Cc1cc(S(=O)(=O)N2C[C@H](Cn3ccc4nc(-c5cn[nH]c5)ccc43)C[C@H]2C)ccc1F
• InChI: InChI=1S/C23H24FN5O2S/c1-15-9-19(3-4-20(15)24)32(30,31)29-14-17(10-16(29)2)13-28-8-7-22-23(28)6-5-21(27-22)18-11-25-26-12-18/h3-9,11-12,16-17H,10,13-14H2,1-2H3,(H,25,26)/t16-,17+/m1/s1
• InChIKey: PWOKKUZNGFSGFI-SJORKVTESA-N
• XLogP: 3.97
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,5R)-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?

The IUPAC name of 1-[[(3S,5R)-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine (CID 118676681) is 1-[[(3S,5R)-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine.

What is the SMILES notation for 1-[[(3S,5R)-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?

The canonical SMILES for 1-[[(3S,5R)-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine is Cc1cc(S(=O)(=O)N2C[C@H](Cn3ccc4nc(-c5cn[nH]c5)ccc43)C[C@H]2C)ccc1F.

What is the InChIKey of 1-[[(3S,5R)-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?

The InChIKey is PWOKKUZNGFSGFI-SJORKVTESA-N. The full InChI is InChI=1S/C23H24FN5O2S/c1-15-9-19(3-4-20(15)24)32(30,31)29-14-17(10-16(29)2)13-28-8-7-22-23(28)6-5-21(27-22)18-11-25-26-12-18/h3-9,11-12,16-17H,10,13-14H2,1-2H3,(H,25,26)/t16-,17+/m1/s1.

What are the key properties of 1-[[(3S,5R)-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?

1-[[(3S,5R)-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine has a molecular weight of 453.54 g/mol, XLogP of 3.97, 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-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 118676681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118676681 — identifiers, structure, computed properties (public domain)

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