N-(3-aminopropyl)-1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxamide

C23H26BrCl2N5O4S — CID 22467956

About N-(3-aminopropyl)-1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxamide

N-(3-aminopropyl)-1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 22467956) has the molecular formula C23H26BrCl2N5O4S and a molecular weight of 619.37 g/mol. Its IUPAC name is N-(3-aminopropyl)-1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxamide
• PubChem CID: 22467956
• Molecular Formula: C23H26BrCl2N5O4S
• Molecular Weight: 619.37 g/mol
• Exact Mass: 617.03
• IUPAC Name: N-(3-aminopropyl)-1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxamide
• SMILES: Cc1nc2c(OCc3c(Cl)ccc(S(=O)(=O)N4CCCC4C(=O)NCCCN)c3Cl)cccn2c1Br
• InChI: InChI=1S/C23H26BrCl2N5O4S/c1-14-21(24)30-11-3-6-18(22(30)29-14)35-13-15-16(25)7-8-19(20(15)26)36(33,34)31-12-2-5-17(31)23(32)28-10-4-9-27/h3,6-8,11,17H,2,4-5,9-10,12-13,27H2,1H3,(H,28,32)
• InChIKey: CTIGCZQCTQTRBB-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 119.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.37
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxamide?

The IUPAC name of N-(3-aminopropyl)-1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxamide (CID 22467956) is N-(3-aminopropyl)-1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxamide.

What is the SMILES notation for N-(3-aminopropyl)-1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxamide?

The canonical SMILES for N-(3-aminopropyl)-1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxamide is Cc1nc2c(OCc3c(Cl)ccc(S(=O)(=O)N4CCCC4C(=O)NCCCN)c3Cl)cccn2c1Br.

What is the InChIKey of N-(3-aminopropyl)-1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxamide?

The InChIKey is CTIGCZQCTQTRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrCl2N5O4S/c1-14-21(24)30-11-3-6-18(22(30)29-14)35-13-15-16(25)7-8-19(20(15)26)36(33,34)31-12-2-5-17(31)23(32)28-10-4-9-27/h3,6-8,11,17H,2,4-5,9-10,12-13,27H2,1H3,(H,28,32).

What are the key properties of N-(3-aminopropyl)-1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxamide?

N-(3-aminopropyl)-1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 619.37 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 22467956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).