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

C23H26F3N5O5S — CID 11519848

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

N-(2-methoxyethyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 11519848) has the molecular formula C23H26F3N5O5S and a molecular weight of 541.55 g/mol. Its IUPAC name is N-(2-methoxyethyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 11519848
• Molecular Formula: C23H26F3N5O5S
• Molecular Weight: 541.55 g/mol
• Exact Mass: 541.16
• IUPAC Name: N-(2-methoxyethyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
• SMILES: COCCNC(=O)c1c[nH]c2ncc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)c(OC(F)(F)F)c3)cc12
• InChI: InChI=1S/C23H26F3N5O5S/c1-30-6-8-31(9-7-30)37(33,34)20-4-3-15(12-19(20)36-23(24,25)26)16-11-17-18(14-29-21(17)28-13-16)22(32)27-5-10-35-2/h3-4,11-14H,5-10H2,1-2H3,(H,27,32)(H,28,29)
• InChIKey: KTVFYAHCCPRBMT-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 116.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.55
LogP ≤ 5	2.44
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-(2-methoxyethyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?

The IUPAC name of N-(2-methoxyethyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (CID 11519848) is N-(2-methoxyethyl)-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-(2-methoxyethyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?

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

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

The InChIKey is KTVFYAHCCPRBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O5S/c1-30-6-8-31(9-7-30)37(33,34)20-4-3-15(12-19(20)36-23(24,25)26)16-11-17-18(14-29-21(17)28-13-16)22(32)27-5-10-35-2/h3-4,11-14H,5-10H2,1-2H3,(H,27,32)(H,28,29).

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

N-(2-methoxyethyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 541.55 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-5-[4-(4-methylpiperazin-1-yl)sulfonyl-3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 11519848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).