2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid

C30H38F3N5O4S — CID 68634498

About 2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid

2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 68634498) has the molecular formula C30H38F3N5O4S and a molecular weight of 621.73 g/mol. Its IUPAC name is 2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
• PubChem CID: 68634498
• Molecular Formula: C30H38F3N5O4S
• Molecular Weight: 621.73 g/mol
• Exact Mass: 621.26
• IUPAC Name: 2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=S(=O)(c1ccc(-c2ccnc3[nH]c(CN4CCC(N5CCCCC5)CC4)cc23)cc1)N1CCCC1
• InChI: InChI=1S/C28H37N5O2S.C2HF3O2/c34-36(35,33-16-4-5-17-33)25-8-6-22(7-9-25)26-10-13-29-28-27(26)20-23(30-28)21-31-18-11-24(12-19-31)32-14-2-1-3-15-32;3-2(4,5)1(6)7/h6-10,13,20,24H,1-5,11-12,14-19,21H2,(H,29,30);(H,6,7)
• InChIKey: WYQFJLCGNPHXIR-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 109.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.73
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid (CID 68634498) is 2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(c1ccc(-c2ccnc3[nH]c(CN4CCC(N5CCCCC5)CC4)cc23)cc1)N1CCCC1.

What is the InChIKey of 2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?

The InChIKey is WYQFJLCGNPHXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O2S.C2HF3O2/c34-36(35,33-16-4-5-17-33)25-8-6-22(7-9-25)26-10-13-29-28-27(26)20-23(30-28)21-31-18-11-24(12-19-31)32-14-2-1-3-15-32;3-2(4,5)1(6)7/h6-10,13,20,24H,1-5,11-12,14-19,21H2,(H,29,30);(H,6,7).

What are the key properties of 2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?

2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 621.73 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68634498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).