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

C21H20F4N4O2 — CID 167482691

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

1-[(3R)-7-fluoro-3-(3-methoxypropyl)-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine (PubChem CID 167482691) has the molecular formula C21H20F4N4O2 and a molecular weight of 436.41 g/mol. Its IUPAC name is 1-[(3R)-7-fluoro-3-(3-methoxypropyl)-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine.

Molecular Properties

• Compound Name: 1-[(3R)-7-fluoro-3-(3-methoxypropyl)-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine
• PubChem CID: 167482691
• Molecular Formula: C21H20F4N4O2
• Molecular Weight: 436.41 g/mol
• Exact Mass: 436.15
• IUPAC Name: 1-[(3R)-7-fluoro-3-(3-methoxypropyl)-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine
• SMILES: COCCC[C@H]1COc2cc(F)ccc2C1/C=N/c1ncnc2[nH]c(C(F)(F)F)cc12
• InChI: InChI=1S/C21H20F4N4O2/c1-30-6-2-3-12-10-31-17-7-13(22)4-5-14(17)16(12)9-26-19-15-8-18(21(23,24)25)29-20(15)28-11-27-19/h4-5,7-9,11-12,16H,2-3,6,10H2,1H3,(H,27,28,29)/b26-9+/t12-,16?/m0/s1
• InChIKey: MMHKDIOZCOSNGL-ZDOJMDJCSA-N
• XLogP: 5.04
• TPSA: 72.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.41
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(3R)-7-fluoro-3-(3-methoxypropyl)-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine (CID 167482691) is 1-[(3R)-7-fluoro-3-(3-methoxypropyl)-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-[(3R)-7-fluoro-3-(3-methoxypropyl)-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine?

The canonical SMILES for 1-[(3R)-7-fluoro-3-(3-methoxypropyl)-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine is COCCC[C@H]1COc2cc(F)ccc2C1/C=N/c1ncnc2[nH]c(C(F)(F)F)cc12.

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

The InChIKey is MMHKDIOZCOSNGL-ZDOJMDJCSA-N. The full InChI is InChI=1S/C21H20F4N4O2/c1-30-6-2-3-12-10-31-17-7-13(22)4-5-14(17)16(12)9-26-19-15-8-18(21(23,24)25)29-20(15)28-11-27-19/h4-5,7-9,11-12,16H,2-3,6,10H2,1H3,(H,27,28,29)/b26-9+/t12-,16?/m0/s1.

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

1-[(3R)-7-fluoro-3-(3-methoxypropyl)-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine has a molecular weight of 436.41 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-7-fluoro-3-(3-methoxypropyl)-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine is sourced from PubChem (CID 167482691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).