N-(2,2-difluoroethyl)-N-methylpropan-2-amine;2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde

C30H35F3N6O3 — CID 176924637

About N-(2,2-difluoroethyl)-N-methylpropan-2-amine;2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde

N-(2,2-difluoroethyl)-N-methylpropan-2-amine;2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde (PubChem CID 176924637) has the molecular formula C30H35F3N6O3 and a molecular weight of 584.64 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N-methylpropan-2-amine;2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde.

Molecular Properties

• Compound Name: N-(2,2-difluoroethyl)-N-methylpropan-2-amine;2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde
• PubChem CID: 176924637
• Molecular Formula: C30H35F3N6O3
• Molecular Weight: 584.64 g/mol
• Exact Mass: 584.27
• IUPAC Name: N-(2,2-difluoroethyl)-N-methylpropan-2-amine;2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde
• SMILES: CC(C)N(C)CC(F)F.O=Cc1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3CNC4)C2)C1
• InChI: InChI=1S/C24H22FN5O3.C6H13F2N/c25-16-1-2-20(15(5-16)11-31)33-22-10-27-14-29-23(22)30-12-24(13-30)6-17(7-24)32-21-3-4-28-19-9-26-8-18(19)21;1-5(2)9(3)4-6(7)8/h1-5,10-11,14,17,26H,6-9,12-13H2;5-6H,4H2,1-3H3
• InChIKey: ZZUYHQQAIPDGRY-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-N-methylpropan-2-amine;2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde?

The IUPAC name of N-(2,2-difluoroethyl)-N-methylpropan-2-amine;2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde (CID 176924637) is N-(2,2-difluoroethyl)-N-methylpropan-2-amine;2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde.

What is the SMILES notation for N-(2,2-difluoroethyl)-N-methylpropan-2-amine;2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde?

The canonical SMILES for N-(2,2-difluoroethyl)-N-methylpropan-2-amine;2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde is CC(C)N(C)CC(F)F.O=Cc1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3CNC4)C2)C1.

What is the InChIKey of N-(2,2-difluoroethyl)-N-methylpropan-2-amine;2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde?

The InChIKey is ZZUYHQQAIPDGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3.C6H13F2N/c25-16-1-2-20(15(5-16)11-31)33-22-10-27-14-29-23(22)30-12-24(13-30)6-17(7-24)32-21-3-4-28-19-9-26-8-18(19)21;1-5(2)9(3)4-6(7)8/h1-5,10-11,14,17,26H,6-9,12-13H2;5-6H,4H2,1-3H3.

What are the key properties of N-(2,2-difluoroethyl)-N-methylpropan-2-amine;2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde?

N-(2,2-difluoroethyl)-N-methylpropan-2-amine;2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde has a molecular weight of 584.64 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoroethyl)-N-methylpropan-2-amine;2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzaldehyde is sourced from PubChem (CID 176924637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).