N-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]propane-2-sulfonamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C29H42FN3O9S2 — CID 175820559

About N-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]propane-2-sulfonamide;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]propane-2-sulfonamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 175820559) has the molecular formula C29H42FN3O9S2 and a molecular weight of 659.80 g/mol. Its IUPAC name is N-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]propane-2-sulfonamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: N-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]propane-2-sulfonamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 175820559
• Molecular Formula: C29H42FN3O9S2
• Molecular Weight: 659.80 g/mol
• Exact Mass: 659.23
• IUPAC Name: N-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]propane-2-sulfonamide;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: Cc1ccc(C(C)(C)N2CC[C@](CCc3ccc(F)s3)(CNS(=O)(=O)C(C)C)C2)cn1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C23H34FN3O2S2.C6H8O7/c1-17(2)31(28,29)26-15-23(11-10-20-8-9-21(24)30-20)12-13-27(16-23)22(4,5)19-7-6-18(3)25-14-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-9,14,17,26H,10-13,15-16H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t23-;/m1./s1
• InChIKey: STOZAOXPSINKSS-GNAFDRTKSA-N
• XLogP: 3.23
• TPSA: 194.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.80
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]propane-2-sulfonamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of N-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]propane-2-sulfonamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 175820559) is N-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]propane-2-sulfonamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for N-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]propane-2-sulfonamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for N-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]propane-2-sulfonamide;2-hydroxypropane-1,2,3-tricarboxylic acid is Cc1ccc(C(C)(C)N2CC[C@](CCc3ccc(F)s3)(CNS(=O)(=O)C(C)C)C2)cn1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of N-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]propane-2-sulfonamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is STOZAOXPSINKSS-GNAFDRTKSA-N. The full InChI is InChI=1S/C23H34FN3O2S2.C6H8O7/c1-17(2)31(28,29)26-15-23(11-10-20-8-9-21(24)30-20)12-13-27(16-23)22(4,5)19-7-6-18(3)25-14-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-9,14,17,26H,10-13,15-16H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t23-;/m1./s1.

What are the key properties of N-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]propane-2-sulfonamide;2-hydroxypropane-1,2,3-tricarboxylic acid?

N-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]propane-2-sulfonamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 659.80 g/mol, XLogP of 3.23, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]propane-2-sulfonamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 175820559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).