[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-fluoro-6-methylbenzoyl]piperazin-1-yl]methanone

C30H29F6N9O2 — CID 157024938

About [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-fluoro-6-methylbenzoyl]piperazin-1-yl]methanone

[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-fluoro-6-methylbenzoyl]piperazin-1-yl]methanone (PubChem CID 157024938) has the molecular formula C30H29F6N9O2 and a molecular weight of 661.61 g/mol. Its IUPAC name is [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-fluoro-6-methylbenzoyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-fluoro-6-methylbenzoyl]piperazin-1-yl]methanone
• PubChem CID: 157024938
• Molecular Formula: C30H29F6N9O2
• Molecular Weight: 661.61 g/mol
• Exact Mass: 661.23
• IUPAC Name: [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-fluoro-6-methylbenzoyl]piperazin-1-yl]methanone
• SMILES: Cc1cc(Nc2nccn3c(-c4cn(CC(F)F)nc4C(F)(F)F)cnc23)cc(F)c1C(=O)N1CCN(C(=O)C2[C@H]3CNC[C@@H]23)CC1
• InChI: InChI=1S/C30H29F6N9O2/c1-15-8-16(9-20(31)23(15)28(46)42-4-6-43(7-5-42)29(47)24-17-10-37-11-18(17)24)40-26-27-39-12-21(45(27)3-2-38-26)19-13-44(14-22(32)33)41-25(19)30(34,35)36/h2-3,8-9,12-13,17-18,22,24,37H,4-7,10-11,14H2,1H3,(H,38,40)/t17-,18+,24?
• InChIKey: CPSKJIBJGUJMEQ-QLCVBSLISA-N
• XLogP: 3.82
• TPSA: 112.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.61
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-fluoro-6-methylbenzoyl]piperazin-1-yl]methanone?

The IUPAC name of [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-fluoro-6-methylbenzoyl]piperazin-1-yl]methanone (CID 157024938) is [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-fluoro-6-methylbenzoyl]piperazin-1-yl]methanone.

What is the SMILES notation for [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-fluoro-6-methylbenzoyl]piperazin-1-yl]methanone?

The canonical SMILES for [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-fluoro-6-methylbenzoyl]piperazin-1-yl]methanone is Cc1cc(Nc2nccn3c(-c4cn(CC(F)F)nc4C(F)(F)F)cnc23)cc(F)c1C(=O)N1CCN(C(=O)C2[C@H]3CNC[C@@H]23)CC1.

What is the InChIKey of [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-fluoro-6-methylbenzoyl]piperazin-1-yl]methanone?

The InChIKey is CPSKJIBJGUJMEQ-QLCVBSLISA-N. The full InChI is InChI=1S/C30H29F6N9O2/c1-15-8-16(9-20(31)23(15)28(46)42-4-6-43(7-5-42)29(47)24-17-10-37-11-18(17)24)40-26-27-39-12-21(45(27)3-2-38-26)19-13-44(14-22(32)33)41-25(19)30(34,35)36/h2-3,8-9,12-13,17-18,22,24,37H,4-7,10-11,14H2,1H3,(H,38,40)/t17-,18+,24?.

What are the key properties of [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-fluoro-6-methylbenzoyl]piperazin-1-yl]methanone?

[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-fluoro-6-methylbenzoyl]piperazin-1-yl]methanone has a molecular weight of 661.61 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-fluoro-6-methylbenzoyl]piperazin-1-yl]methanone is sourced from PubChem (CID 157024938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).