5-[(2R)-2-[2-(3-aminobutyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine-3-carboxylic acid

C28H30FN5O4S — CID 175047073

About 5-[(2R)-2-[2-(3-aminobutyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine-3-carboxylic acid

5-[(2R)-2-[2-(3-aminobutyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine-3-carboxylic acid (PubChem CID 175047073) has the molecular formula C28H30FN5O4S and a molecular weight of 551.64 g/mol. Its IUPAC name is 5-[(2R)-2-[2-(3-aminobutyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(2R)-2-[2-(3-aminobutyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 175047073
• Molecular Formula: C28H30FN5O4S
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.20
• IUPAC Name: 5-[(2R)-2-[2-(3-aminobutyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1ccc(S(=O)(=O)n2cc(C(=O)O)c3nc(N4CCC[C@@H]4c4cc(F)cnc4CCC(C)N)ccc32)cc1
• InChI: InChI=1S/C28H30FN5O4S/c1-17-5-8-20(9-6-17)39(37,38)34-16-22(28(35)36)27-25(34)11-12-26(32-27)33-13-3-4-24(33)21-14-19(29)15-31-23(21)10-7-18(2)30/h5-6,8-9,11-12,14-16,18,24H,3-4,7,10,13,30H2,1-2H3,(H,35,36)/t18?,24-/m1/s1
• InChIKey: WTRJVLKQWGMVOI-VCUSLETLSA-N
• XLogP: 4.44
• TPSA: 131.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[2-(3-aminobutyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine-3-carboxylic acid?

The IUPAC name of 5-[(2R)-2-[2-(3-aminobutyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine-3-carboxylic acid (CID 175047073) is 5-[(2R)-2-[2-(3-aminobutyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[(2R)-2-[2-(3-aminobutyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[(2R)-2-[2-(3-aminobutyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine-3-carboxylic acid is Cc1ccc(S(=O)(=O)n2cc(C(=O)O)c3nc(N4CCC[C@@H]4c4cc(F)cnc4CCC(C)N)ccc32)cc1.

What is the InChIKey of 5-[(2R)-2-[2-(3-aminobutyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is WTRJVLKQWGMVOI-VCUSLETLSA-N. The full InChI is InChI=1S/C28H30FN5O4S/c1-17-5-8-20(9-6-17)39(37,38)34-16-22(28(35)36)27-25(34)11-12-26(32-27)33-13-3-4-24(33)21-14-19(29)15-31-23(21)10-7-18(2)30/h5-6,8-9,11-12,14-16,18,24H,3-4,7,10,13,30H2,1-2H3,(H,35,36)/t18?,24-/m1/s1.

What are the key properties of 5-[(2R)-2-[2-(3-aminobutyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine-3-carboxylic acid?

5-[(2R)-2-[2-(3-aminobutyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 551.64 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-2-[2-(3-aminobutyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 175047073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).