5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-7-[2-(sulfinoamino)ethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridine

C24H21F3N6O3S — CID 168863865

About 5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-7-[2-(sulfinoamino)ethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridine

5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-7-[2-(sulfinoamino)ethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridine (PubChem CID 168863865) has the molecular formula C24H21F3N6O3S and a molecular weight of 530.53 g/mol. Its IUPAC name is 5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-7-[2-(sulfinoamino)ethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-7-[2-(sulfinoamino)ethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridine
• PubChem CID: 168863865
• Molecular Formula: C24H21F3N6O3S
• Molecular Weight: 530.53 g/mol
• Exact Mass: 530.13
• IUPAC Name: 5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-7-[2-(sulfinoamino)ethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridine
• SMILES: Cn1cc(-c2cc(CCNS(=O)O)c3ncn(Cc4ccccc4C(F)(F)F)c3n2)c2cc[nH]c2c1=O
• InChI: InChI=1S/C24H21F3N6O3S/c1-32-12-17(16-7-8-28-21(16)23(32)34)19-10-14(6-9-30-37(35)36)20-22(31-19)33(13-29-20)11-15-4-2-3-5-18(15)24(25,26)27/h2-5,7-8,10,12-13,28,30H,6,9,11H2,1H3,(H,35,36)
• InChIKey: VKMYLGANRBJHHH-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 117.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.53
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-7-[2-(sulfinoamino)ethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridine?

The IUPAC name of 5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-7-[2-(sulfinoamino)ethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridine (CID 168863865) is 5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-7-[2-(sulfinoamino)ethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridine.

What is the SMILES notation for 5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-7-[2-(sulfinoamino)ethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridine?

The canonical SMILES for 5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-7-[2-(sulfinoamino)ethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridine is Cn1cc(-c2cc(CCNS(=O)O)c3ncn(Cc4ccccc4C(F)(F)F)c3n2)c2cc[nH]c2c1=O.

What is the InChIKey of 5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-7-[2-(sulfinoamino)ethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridine?

The InChIKey is VKMYLGANRBJHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O3S/c1-32-12-17(16-7-8-28-21(16)23(32)34)19-10-14(6-9-30-37(35)36)20-22(31-19)33(13-29-20)11-15-4-2-3-5-18(15)24(25,26)27/h2-5,7-8,10,12-13,28,30H,6,9,11H2,1H3,(H,35,36).

What are the key properties of 5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-7-[2-(sulfinoamino)ethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridine?

5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-7-[2-(sulfinoamino)ethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridine has a molecular weight of 530.53 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-7-[2-(sulfinoamino)ethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 168863865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).