N-(3-methoxypropyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

C24H28F3N5O5S — CID 11621295

About N-(3-methoxypropyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

N-(3-methoxypropyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 11621295) has the molecular formula C24H28F3N5O5S and a molecular weight of 555.58 g/mol. Its IUPAC name is N-(3-methoxypropyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-methoxypropyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 11621295
• Molecular Formula: C24H28F3N5O5S
• Molecular Weight: 555.58 g/mol
• Exact Mass: 555.18
• IUPAC Name: N-(3-methoxypropyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
• SMILES: COCCCNC(=O)c1c[nH]c2ncc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)c(OC(F)(F)F)c3)cc12
• InChI: InChI=1S/C24H28F3N5O5S/c1-31-7-9-32(10-8-31)38(34,35)21-5-4-16(13-20(21)37-24(25,26)27)17-12-18-19(15-30-22(18)29-14-17)23(33)28-6-3-11-36-2/h4-5,12-15H,3,6-11H2,1-2H3,(H,28,33)(H,29,30)
• InChIKey: NGTWXQOHNYAPEL-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 116.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.58
LogP ≤ 5	2.83
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-methoxypropyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?

The IUPAC name of N-(3-methoxypropyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (CID 11621295) is N-(3-methoxypropyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for N-(3-methoxypropyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for N-(3-methoxypropyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is COCCCNC(=O)c1c[nH]c2ncc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)c(OC(F)(F)F)c3)cc12.

What is the InChIKey of N-(3-methoxypropyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?

The InChIKey is NGTWXQOHNYAPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O5S/c1-31-7-9-32(10-8-31)38(34,35)21-5-4-16(13-20(21)37-24(25,26)27)17-12-18-19(15-30-22(18)29-14-17)23(33)28-6-3-11-36-2/h4-5,12-15H,3,6-11H2,1-2H3,(H,28,33)(H,29,30).

What are the key properties of N-(3-methoxypropyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?

N-(3-methoxypropyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 555.58 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methoxypropyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 11621295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).