4-[7-[2-[6-(difluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutan-1-amine

C24H24F2N6O — CID 163250580

About 4-[7-[2-[6-(difluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutan-1-amine

4-[7-[2-[6-(difluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutan-1-amine (PubChem CID 163250580) has the molecular formula C24H24F2N6O and a molecular weight of 450.49 g/mol. Its IUPAC name is 4-[7-[2-[6-(difluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutan-1-amine.

Molecular Properties

• Compound Name: 4-[7-[2-[6-(difluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutan-1-amine
• PubChem CID: 163250580
• Molecular Formula: C24H24F2N6O
• Molecular Weight: 450.49 g/mol
• Exact Mass: 450.20
• IUPAC Name: 4-[7-[2-[6-(difluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutan-1-amine
• SMILES: NCCCCOc1cnc2ccc(-c3c(-c4cccc(C(F)F)n4)nn4c3CCC4)cc2n1
• InChI: InChI=1S/C24H24F2N6O/c25-24(26)18-6-3-5-17(29-18)23-22(20-7-4-11-32(20)31-23)15-8-9-16-19(13-15)30-21(14-28-16)33-12-2-1-10-27/h3,5-6,8-9,13-14,24H,1-2,4,7,10-12,27H2
• InChIKey: OEQPKCVDAMIIDM-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 91.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.49
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-[2-[6-(difluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutan-1-amine?

The IUPAC name of 4-[7-[2-[6-(difluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutan-1-amine (CID 163250580) is 4-[7-[2-[6-(difluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutan-1-amine.

What is the SMILES notation for 4-[7-[2-[6-(difluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutan-1-amine?

The canonical SMILES for 4-[7-[2-[6-(difluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutan-1-amine is NCCCCOc1cnc2ccc(-c3c(-c4cccc(C(F)F)n4)nn4c3CCC4)cc2n1.

What is the InChIKey of 4-[7-[2-[6-(difluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutan-1-amine?

The InChIKey is OEQPKCVDAMIIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O/c25-24(26)18-6-3-5-17(29-18)23-22(20-7-4-11-32(20)31-23)15-8-9-16-19(13-15)30-21(14-28-16)33-12-2-1-10-27/h3,5-6,8-9,13-14,24H,1-2,4,7,10-12,27H2.

What are the key properties of 4-[7-[2-[6-(difluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutan-1-amine?

4-[7-[2-[6-(difluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutan-1-amine has a molecular weight of 450.49 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[2-[6-(difluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]oxybutan-1-amine is sourced from PubChem (CID 163250580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).