6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile

C28H28F3N7O5S — CID 134456265

About 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile

6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile (PubChem CID 134456265) has the molecular formula C28H28F3N7O5S and a molecular weight of 631.64 g/mol. Its IUPAC name is 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile
• PubChem CID: 134456265
• Molecular Formula: C28H28F3N7O5S
• Molecular Weight: 631.64 g/mol
• Exact Mass: 631.18
• IUPAC Name: 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile
• SMILES: COCCOc1ccc(Nc2cc(Nc3ccc(F)cc3S(C)(=O)=O)c3nc(C(F)F)n(C4CCCCO4)c3n2)nc1C#N
• InChI: InChI=1S/C28H28F3N7O5S/c1-41-11-12-42-20-8-9-22(34-19(20)15-32)35-23-14-18(33-17-7-6-16(29)13-21(17)44(2,39)40)25-27(36-23)38(28(37-25)26(30)31)24-5-3-4-10-43-24/h6-9,13-14,24,26H,3-5,10-12H2,1-2H3,(H2,33,34,35,36)
• InChIKey: MRPNTTCTFNEBTF-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 153.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	631.64
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile?

The IUPAC name of 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile (CID 134456265) is 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile.

What is the SMILES notation for 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile?

The canonical SMILES for 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile is COCCOc1ccc(Nc2cc(Nc3ccc(F)cc3S(C)(=O)=O)c3nc(C(F)F)n(C4CCCCO4)c3n2)nc1C#N.

What is the InChIKey of 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile?

The InChIKey is MRPNTTCTFNEBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O5S/c1-41-11-12-42-20-8-9-22(34-19(20)15-32)35-23-14-18(33-17-7-6-16(29)13-21(17)44(2,39)40)25-27(36-23)38(28(37-25)26(30)31)24-5-3-4-10-43-24/h6-9,13-14,24,26H,3-5,10-12H2,1-2H3,(H2,33,34,35,36).

What are the key properties of 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile?

6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile has a molecular weight of 631.64 g/mol, XLogP of 5.39, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-methoxyethoxy)pyridine-2-carbonitrile is sourced from PubChem (CID 134456265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).