N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide

C29H28F3N3O3S — CID 126558079

About N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 126558079) has the molecular formula C29H28F3N3O3S and a molecular weight of 555.62 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide
• PubChem CID: 126558079
• Molecular Formula: C29H28F3N3O3S
• Molecular Weight: 555.62 g/mol
• Exact Mass: 555.18
• IUPAC Name: N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide
• SMILES: C=C(C)Cn1c(Cc2ccc(C(F)(F)F)cc2)cc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)cnc21
• InChI: InChI=1S/C29H28F3N3O3S/c1-4-39(37,38)26-11-7-21(8-12-26)16-34-28(36)23-14-22-15-25(35(18-19(2)3)27(22)33-17-23)13-20-5-9-24(10-6-20)29(30,31)32/h5-12,14-15,17H,2,4,13,16,18H2,1,3H3,(H,34,36)
• InChIKey: UXINOPAZYPFAIR-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 81.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.62
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide?

The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide (CID 126558079) is N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide.

What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide?

The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide is C=C(C)Cn1c(Cc2ccc(C(F)(F)F)cc2)cc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)cnc21.

What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide?

The InChIKey is UXINOPAZYPFAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O3S/c1-4-39(37,38)26-11-7-21(8-12-26)16-34-28(36)23-14-22-15-25(35(18-19(2)3)27(22)33-17-23)13-20-5-9-24(10-6-20)29(30,31)32/h5-12,14-15,17H,2,4,13,16,18H2,1,3H3,(H,34,36).

What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide?

N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 555.62 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-ethylsulfonylphenyl)methyl]-1-(2-methylprop-2-enyl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 126558079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).