[6-[[4-(2-aminopropan-2-yl)-6-(2,4,5-trifluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methanone

C28H26F3N7O2 — CID 170521351

About [6-[[4-(2-aminopropan-2-yl)-6-(2,4,5-trifluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methanone

[6-[[4-(2-aminopropan-2-yl)-6-(2,4,5-trifluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methanone (PubChem CID 170521351) has the molecular formula C28H26F3N7O2 and a molecular weight of 549.56 g/mol. Its IUPAC name is [6-[[4-(2-aminopropan-2-yl)-6-(2,4,5-trifluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methanone.

Molecular Properties

• Compound Name: [6-[[4-(2-aminopropan-2-yl)-6-(2,4,5-trifluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methanone
• PubChem CID: 170521351
• Molecular Formula: C28H26F3N7O2
• Molecular Weight: 549.56 g/mol
• Exact Mass: 549.21
• IUPAC Name: [6-[[4-(2-aminopropan-2-yl)-6-(2,4,5-trifluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methanone
• SMILES: Cc1nn(-c2ncccn2)cc1C(=O)N1CC2C(C1)C2Oc1cc(C(C)(C)N)cc(-c2cc(F)c(F)cc2F)n1
• InChI: InChI=1S/C28H26F3N7O2/c1-14-17(13-38(36-14)27-33-5-4-6-34-27)26(39)37-11-18-19(12-37)25(18)40-24-8-15(28(2,3)32)7-23(35-24)16-9-21(30)22(31)10-20(16)29/h4-10,13,18-19,25H,11-12,32H2,1-3H3
• InChIKey: USJIIFUQFWXSIQ-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 112.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.56
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[[4-(2-aminopropan-2-yl)-6-(2,4,5-trifluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methanone?

The IUPAC name of [6-[[4-(2-aminopropan-2-yl)-6-(2,4,5-trifluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methanone (CID 170521351) is [6-[[4-(2-aminopropan-2-yl)-6-(2,4,5-trifluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methanone.

What is the SMILES notation for [6-[[4-(2-aminopropan-2-yl)-6-(2,4,5-trifluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methanone?

The canonical SMILES for [6-[[4-(2-aminopropan-2-yl)-6-(2,4,5-trifluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methanone is Cc1nn(-c2ncccn2)cc1C(=O)N1CC2C(C1)C2Oc1cc(C(C)(C)N)cc(-c2cc(F)c(F)cc2F)n1.

What is the InChIKey of [6-[[4-(2-aminopropan-2-yl)-6-(2,4,5-trifluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methanone?

The InChIKey is USJIIFUQFWXSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O2/c1-14-17(13-38(36-14)27-33-5-4-6-34-27)26(39)37-11-18-19(12-37)25(18)40-24-8-15(28(2,3)32)7-23(35-24)16-9-21(30)22(31)10-20(16)29/h4-10,13,18-19,25H,11-12,32H2,1-3H3.

What are the key properties of [6-[[4-(2-aminopropan-2-yl)-6-(2,4,5-trifluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methanone?

[6-[[4-(2-aminopropan-2-yl)-6-(2,4,5-trifluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methanone has a molecular weight of 549.56 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[4-(2-aminopropan-2-yl)-6-(2,4,5-trifluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methanone is sourced from PubChem (CID 170521351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).