[1-[3-chloro-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C27H26ClF3N4O — CID 142462273

About [1-[3-chloro-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone

[1-[3-chloro-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 142462273) has the molecular formula C27H26ClF3N4O and a molecular weight of 514.98 g/mol. Its IUPAC name is [1-[3-chloro-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

• Compound Name: [1-[3-chloro-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone
• PubChem CID: 142462273
• Molecular Formula: C27H26ClF3N4O
• Molecular Weight: 514.98 g/mol
• Exact Mass: 514.17
• IUPAC Name: [1-[3-chloro-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone
• SMILES: CC1(C)C[C@H](c2ccccc2)Nc2c(C(=O)N3CC4CC4(c4cc(Cl)cc(C(F)(F)F)c4)C3)cnn21
• InChI: InChI=1S/C27H26ClF3N4O/c1-25(2)12-22(16-6-4-3-5-7-16)33-23-21(13-32-35(23)25)24(36)34-14-19-11-26(19,15-34)17-8-18(27(29,30)31)10-20(28)9-17/h3-10,13,19,22,33H,11-12,14-15H2,1-2H3/t19?,22-,26?/m1/s1
• InChIKey: MJMHCWWXDVICLA-MAGGMQRZSA-N
• XLogP: 6.26
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.98
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [1-[3-chloro-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone?

The IUPAC name of [1-[3-chloro-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 142462273) is [1-[3-chloro-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

What is the SMILES notation for [1-[3-chloro-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone?

The canonical SMILES for [1-[3-chloro-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone is CC1(C)C[C@H](c2ccccc2)Nc2c(C(=O)N3CC4CC4(c4cc(Cl)cc(C(F)(F)F)c4)C3)cnn21.

What is the InChIKey of [1-[3-chloro-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone?

The InChIKey is MJMHCWWXDVICLA-MAGGMQRZSA-N. The full InChI is InChI=1S/C27H26ClF3N4O/c1-25(2)12-22(16-6-4-3-5-7-16)33-23-21(13-32-35(23)25)24(36)34-14-19-11-26(19,15-34)17-8-18(27(29,30)31)10-20(28)9-17/h3-10,13,19,22,33H,11-12,14-15H2,1-2H3/t19?,22-,26?/m1/s1.

What are the key properties of [1-[3-chloro-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone?

[1-[3-chloro-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 514.98 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-chloro-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 142462273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).