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

C27H29FN4O — CID 148568688

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

[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-[1-(3-fluoro-4-methylphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone (PubChem CID 148568688) has the molecular formula C27H29FN4O and a molecular weight of 444.55 g/mol. Its IUPAC name is [(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-[1-(3-fluoro-4-methylphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone.

Molecular Properties

• Compound Name: [(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-[1-(3-fluoro-4-methylphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone
• PubChem CID: 148568688
• Molecular Formula: C27H29FN4O
• Molecular Weight: 444.55 g/mol
• Exact Mass: 444.23
• IUPAC Name: [(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-[1-(3-fluoro-4-methylphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone
• SMILES: Cc1ccc(C23CC2CN(C(=O)c2cnn4c2N[C@@H](c2ccccc2)CC4(C)C)C3)cc1F
• InChI: InChI=1S/C27H29FN4O/c1-17-9-10-19(11-22(17)28)27-12-20(27)15-31(16-27)25(33)21-14-29-32-24(21)30-23(13-26(32,2)3)18-7-5-4-6-8-18/h4-11,14,20,23,30H,12-13,15-16H2,1-3H3/t20?,23-,27?/m1/s1
• InChIKey: MWLIALUAHJZPKM-IQRAHLBDSA-N
• XLogP: 5.04
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.55
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-[1-(3-fluoro-4-methylphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone (CID 148568688) is [(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-[1-(3-fluoro-4-methylphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone.

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

The canonical SMILES for [(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-[1-(3-fluoro-4-methylphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone is Cc1ccc(C23CC2CN(C(=O)c2cnn4c2N[C@@H](c2ccccc2)CC4(C)C)C3)cc1F.

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

The InChIKey is MWLIALUAHJZPKM-IQRAHLBDSA-N. The full InChI is InChI=1S/C27H29FN4O/c1-17-9-10-19(11-22(17)28)27-12-20(27)15-31(16-27)25(33)21-14-29-32-24(21)30-23(13-26(32,2)3)18-7-5-4-6-8-18/h4-11,14,20,23,30H,12-13,15-16H2,1-3H3/t20?,23-,27?/m1/s1.

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

[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-[1-(3-fluoro-4-methylphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone has a molecular weight of 444.55 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-[1-(3-fluoro-4-methylphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone is sourced from PubChem (CID 148568688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).