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

C29H28F3N7O2 — CID 170337363

IUPAC[(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(1-methyl-3-pyrimidin-2-ylpyrazol-5-yl)methanone
SMILESCn1nc(-c2ncccn2)cc1C(=O)N1C[C@@H]2C(Oc3cc(C(C)(C)N)cc(-c4ccc(C(F)(F)F)cc4)n3)[C@@H]2C1
InChIInChI=1S/C29H28F3N7O2/c1-28(2,33)18-11-21(16-5-7-17(8-6-16)29(30,31)32)36-24(12-18)41-25-19-14-39(15-20(19)25)27(40)23-13-22(37-38(23)3)26-34-9-4-10-35-26/h4-13,19-20,25H,14-15,33H2,1-3H3/t19-,20+,25?
InChIKeyZONSTNFDJPRNLF-WPUZRXDDSA-N
MW563.58 g/mol
LogP4.30
Rot. Bonds6

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

[(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(1-methyl-3-pyrimidin-2-ylpyrazol-5-yl)methanone (PubChem CID 170337363) has the molecular formula C29H28F3N7O2 and a molecular weight of 563.58 g/mol. Its IUPAC name is [(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(1-methyl-3-pyrimidin-2-ylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(1-methyl-3-pyrimidin-2-ylpyrazol-5-yl)methanone
PubChem CID170337363
Molecular FormulaC29H28F3N7O2
Molecular Weight563.58 g/mol
Exact Mass563.23
IUPAC Name[(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(1-methyl-3-pyrimidin-2-ylpyrazol-5-yl)methanone
SMILESCn1nc(-c2ncccn2)cc1C(=O)N1C[C@@H]2C(Oc3cc(C(C)(C)N)cc(-c4ccc(C(F)(F)F)cc4)n3)[C@@H]2C1
InChIInChI=1S/C29H28F3N7O2/c1-28(2,33)18-11-21(16-5-7-17(8-6-16)29(30,31)32)36-24(12-18)41-25-19-14-39(15-20(19)25)27(40)23-13-22(37-38(23)3)26-34-9-4-10-35-26/h4-13,19-20,25H,14-15,33H2,1-3H3/t19-,20+,25?
InChIKeyZONSTNFDJPRNLF-WPUZRXDDSA-N
XLogP4.30
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.58
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(1-methyl-3-pyrimidin-2-ylpyrazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(1-methyl-3-pyrimidin-2-ylpyrazol-5-yl)methanone?
The IUPAC name of [(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(1-methyl-3-pyrimidin-2-ylpyrazol-5-yl)methanone (CID 170337363) is [(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(1-methyl-3-pyrimidin-2-ylpyrazol-5-yl)methanone.
What is the SMILES notation for [(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(1-methyl-3-pyrimidin-2-ylpyrazol-5-yl)methanone?
The canonical SMILES for [(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(1-methyl-3-pyrimidin-2-ylpyrazol-5-yl)methanone is Cn1nc(-c2ncccn2)cc1C(=O)N1C[C@@H]2C(Oc3cc(C(C)(C)N)cc(-c4ccc(C(F)(F)F)cc4)n3)[C@@H]2C1.
What is the InChIKey of [(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(1-methyl-3-pyrimidin-2-ylpyrazol-5-yl)methanone?
The InChIKey is ZONSTNFDJPRNLF-WPUZRXDDSA-N. The full InChI is InChI=1S/C29H28F3N7O2/c1-28(2,33)18-11-21(16-5-7-17(8-6-16)29(30,31)32)36-24(12-18)41-25-19-14-39(15-20(19)25)27(40)23-13-22(37-38(23)3)26-34-9-4-10-35-26/h4-13,19-20,25H,14-15,33H2,1-3H3/t19-,20+,25?.
What are the key properties of [(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(1-methyl-3-pyrimidin-2-ylpyrazol-5-yl)methanone?
[(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(1-methyl-3-pyrimidin-2-ylpyrazol-5-yl)methanone has a molecular weight of 563.58 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(1-methyl-3-pyrimidin-2-ylpyrazol-5-yl)methanone is sourced from PubChem (CID 170337363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).