2-[[4-[2,6-difluoro-4-[(3-fluorooxetan-3-yl)methylcarbamoylamino]phenoxy]-3-(1,1,1-trifluoropropan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium

C26H31F6N4O4Si+ — CID 142518633

About 2-[[4-[2,6-difluoro-4-[(3-fluorooxetan-3-yl)methylcarbamoylamino]phenoxy]-3-(1,1,1-trifluoropropan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium

2-[[4-[2,6-difluoro-4-[(3-fluorooxetan-3-yl)methylcarbamoylamino]phenoxy]-3-(1,1,1-trifluoropropan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium (PubChem CID 142518633) has the molecular formula C26H31F6N4O4Si+ and a molecular weight of 605.63 g/mol. Its IUPAC name is 2-[[4-[2,6-difluoro-4-[(3-fluorooxetan-3-yl)methylcarbamoylamino]phenoxy]-3-(1,1,1-trifluoropropan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium.

Molecular Properties

• Compound Name: 2-[[4-[2,6-difluoro-4-[(3-fluorooxetan-3-yl)methylcarbamoylamino]phenoxy]-3-(1,1,1-trifluoropropan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium
• PubChem CID: 142518633
• Molecular Formula: C26H31F6N4O4Si+
• Molecular Weight: 605.63 g/mol
• Exact Mass: 605.20
• IUPAC Name: 2-[[4-[2,6-difluoro-4-[(3-fluorooxetan-3-yl)methylcarbamoylamino]phenoxy]-3-(1,1,1-trifluoropropan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium
• SMILES: CC(c1cn(COCC[SiH2+](C)C)c2nccc(Oc3c(F)cc(NC(=O)NCC4(F)COC4)cc3F)c12)C(F)(F)F
• InChI: InChI=1S/C26H31F6N4O4Si/c1-15(26(30,31)32)17-10-36(14-38-6-7-41(2)3)23-21(17)20(4-5-33-23)40-22-18(27)8-16(9-19(22)28)35-24(37)34-11-25(29)12-39-13-25/h4-5,8-10,15H,6-7,11-14,41H2,1-3H3,(H2,34,35,37)/q+1
• InChIKey: KCYGTALSZDZIIO-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.63
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2,6-difluoro-4-[(3-fluorooxetan-3-yl)methylcarbamoylamino]phenoxy]-3-(1,1,1-trifluoropropan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium?

The IUPAC name of 2-[[4-[2,6-difluoro-4-[(3-fluorooxetan-3-yl)methylcarbamoylamino]phenoxy]-3-(1,1,1-trifluoropropan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium (CID 142518633) is 2-[[4-[2,6-difluoro-4-[(3-fluorooxetan-3-yl)methylcarbamoylamino]phenoxy]-3-(1,1,1-trifluoropropan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium.

What is the SMILES notation for 2-[[4-[2,6-difluoro-4-[(3-fluorooxetan-3-yl)methylcarbamoylamino]phenoxy]-3-(1,1,1-trifluoropropan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium?

The canonical SMILES for 2-[[4-[2,6-difluoro-4-[(3-fluorooxetan-3-yl)methylcarbamoylamino]phenoxy]-3-(1,1,1-trifluoropropan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium is CC(c1cn(COCC[SiH2+](C)C)c2nccc(Oc3c(F)cc(NC(=O)NCC4(F)COC4)cc3F)c12)C(F)(F)F.

What is the InChIKey of 2-[[4-[2,6-difluoro-4-[(3-fluorooxetan-3-yl)methylcarbamoylamino]phenoxy]-3-(1,1,1-trifluoropropan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium?

The InChIKey is KCYGTALSZDZIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F6N4O4Si/c1-15(26(30,31)32)17-10-36(14-38-6-7-41(2)3)23-21(17)20(4-5-33-23)40-22-18(27)8-16(9-19(22)28)35-24(37)34-11-25(29)12-39-13-25/h4-5,8-10,15H,6-7,11-14,41H2,1-3H3,(H2,34,35,37)/q+1.

What are the key properties of 2-[[4-[2,6-difluoro-4-[(3-fluorooxetan-3-yl)methylcarbamoylamino]phenoxy]-3-(1,1,1-trifluoropropan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium?

2-[[4-[2,6-difluoro-4-[(3-fluorooxetan-3-yl)methylcarbamoylamino]phenoxy]-3-(1,1,1-trifluoropropan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium has a molecular weight of 605.63 g/mol, XLogP of 5.83, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2,6-difluoro-4-[(3-fluorooxetan-3-yl)methylcarbamoylamino]phenoxy]-3-(1,1,1-trifluoropropan-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsilanylium is sourced from PubChem (CID 142518633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).