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

C28H27F2N7O2 — CID 170521416

About [6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methanone (PubChem CID 170521416) has the molecular formula C28H27F2N7O2 and a molecular weight of 531.57 g/mol. Its IUPAC name is [6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methanone
• PubChem CID: 170521416
• Molecular Formula: C28H27F2N7O2
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.22
• IUPAC Name: [6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-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(-c2ccc(F)c(F)c2)n1
• InChI: InChI=1S/C28H27F2N7O2/c1-15-18(14-37(35-15)27-32-7-4-8-33-27)26(38)36-12-19-20(13-36)25(19)39-24-11-17(28(2,3)31)10-23(34-24)16-5-6-21(29)22(30)9-16/h4-11,14,19-20,25H,12-13,31H2,1-3H3
• InChIKey: XXSIUKPHDKGWII-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 112.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methanone (CID 170521416) is [6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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(-c2ccc(F)c(F)c2)n1.

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

The InChIKey is XXSIUKPHDKGWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N7O2/c1-15-18(14-37(35-15)27-32-7-4-8-33-27)26(38)36-12-19-20(13-36)25(19)39-24-11-17(28(2,3)31)10-23(34-24)16-5-6-21(29)22(30)9-16/h4-11,14,19-20,25H,12-13,31H2,1-3H3.

What are the key properties of [6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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 531.57 g/mol, XLogP of 3.65, 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-(3,4-difluorophenyl)-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 170521416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).