1-[3-(2,2-difluoro-2-methoxyethoxy)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine

C20H16F6N4O3 — CID 167482683

About 1-[3-(2,2-difluoro-2-methoxyethoxy)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine

1-[3-(2,2-difluoro-2-methoxyethoxy)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine (PubChem CID 167482683) has the molecular formula C20H16F6N4O3 and a molecular weight of 474.36 g/mol. Its IUPAC name is 1-[3-(2,2-difluoro-2-methoxyethoxy)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine.

Molecular Properties

• Compound Name: 1-[3-(2,2-difluoro-2-methoxyethoxy)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine
• PubChem CID: 167482683
• Molecular Formula: C20H16F6N4O3
• Molecular Weight: 474.36 g/mol
• Exact Mass: 474.11
• IUPAC Name: 1-[3-(2,2-difluoro-2-methoxyethoxy)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine
• SMILES: COC(F)(F)COC1COc2cc(F)ccc2C1/C=N/c1ncnc2[nH]c(C(F)(F)F)cc12
• InChI: InChI=1S/C20H16F6N4O3/c1-31-19(22,23)8-33-15-7-32-14-4-10(21)2-3-11(14)13(15)6-27-17-12-5-16(20(24,25)26)30-18(12)29-9-28-17/h2-6,9,13,15H,7-8H2,1H3,(H,28,29,30)/b27-6+
• InChIKey: WYIYPJXYXCUMID-ASFRMHBNSA-N
• XLogP: 4.62
• TPSA: 81.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.36
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-difluoro-2-methoxyethoxy)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine?

The IUPAC name of 1-[3-(2,2-difluoro-2-methoxyethoxy)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine (CID 167482683) is 1-[3-(2,2-difluoro-2-methoxyethoxy)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine.

What is the SMILES notation for 1-[3-(2,2-difluoro-2-methoxyethoxy)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine?

The canonical SMILES for 1-[3-(2,2-difluoro-2-methoxyethoxy)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine is COC(F)(F)COC1COc2cc(F)ccc2C1/C=N/c1ncnc2[nH]c(C(F)(F)F)cc12.

What is the InChIKey of 1-[3-(2,2-difluoro-2-methoxyethoxy)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine?

The InChIKey is WYIYPJXYXCUMID-ASFRMHBNSA-N. The full InChI is InChI=1S/C20H16F6N4O3/c1-31-19(22,23)8-33-15-7-32-14-4-10(21)2-3-11(14)13(15)6-27-17-12-5-16(20(24,25)26)30-18(12)29-9-28-17/h2-6,9,13,15H,7-8H2,1H3,(H,28,29,30)/b27-6+.

What are the key properties of 1-[3-(2,2-difluoro-2-methoxyethoxy)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine?

1-[3-(2,2-difluoro-2-methoxyethoxy)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine has a molecular weight of 474.36 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,2-difluoro-2-methoxyethoxy)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine is sourced from PubChem (CID 167482683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).