[(2S)-2-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]-4,4-dimethylpentyl]carbamic acid

C30H32F4N6O4 — CID 175401182

About [(2S)-2-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]-4,4-dimethylpentyl]carbamic acid

[(2S)-2-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]-4,4-dimethylpentyl]carbamic acid (PubChem CID 175401182) has the molecular formula C30H32F4N6O4 and a molecular weight of 616.62 g/mol. Its IUPAC name is [(2S)-2-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]-4,4-dimethylpentyl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-2-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]-4,4-dimethylpentyl]carbamic acid
• PubChem CID: 175401182
• Molecular Formula: C30H32F4N6O4
• Molecular Weight: 616.62 g/mol
• Exact Mass: 616.24
• IUPAC Name: [(2S)-2-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]-4,4-dimethylpentyl]carbamic acid
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)c(F)c4F)cnc23)ccc1C(=O)N[C@H](CNC(=O)O)CC(C)(C)C
• InChI: InChI=1S/C30H32F4N6O4/c1-5-16-12-17(6-7-19(16)27(41)39-18(13-30(2,3)4)14-37-29(42)43)38-25-26-36-15-21(40(26)11-10-35-25)20-8-9-22(44-28(33)34)24(32)23(20)31/h6-12,15,18,28,37H,5,13-14H2,1-4H3,(H,35,38)(H,39,41)(H,42,43)/t18-/m0/s1
• InChIKey: HRBKDAWHSYQZTL-SFHVURJKSA-N
• XLogP: 6.38
• TPSA: 129.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.62
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]-4,4-dimethylpentyl]carbamic acid?

The IUPAC name of [(2S)-2-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]-4,4-dimethylpentyl]carbamic acid (CID 175401182) is [(2S)-2-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]-4,4-dimethylpentyl]carbamic acid.

What is the SMILES notation for [(2S)-2-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]-4,4-dimethylpentyl]carbamic acid?

The canonical SMILES for [(2S)-2-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]-4,4-dimethylpentyl]carbamic acid is CCc1cc(Nc2nccn3c(-c4ccc(OC(F)F)c(F)c4F)cnc23)ccc1C(=O)N[C@H](CNC(=O)O)CC(C)(C)C.

What is the InChIKey of [(2S)-2-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]-4,4-dimethylpentyl]carbamic acid?

The InChIKey is HRBKDAWHSYQZTL-SFHVURJKSA-N. The full InChI is InChI=1S/C30H32F4N6O4/c1-5-16-12-17(6-7-19(16)27(41)39-18(13-30(2,3)4)14-37-29(42)43)38-25-26-36-15-21(40(26)11-10-35-25)20-8-9-22(44-28(33)34)24(32)23(20)31/h6-12,15,18,28,37H,5,13-14H2,1-4H3,(H,35,38)(H,39,41)(H,42,43)/t18-/m0/s1.

What are the key properties of [(2S)-2-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]-4,4-dimethylpentyl]carbamic acid?

[(2S)-2-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]-4,4-dimethylpentyl]carbamic acid has a molecular weight of 616.62 g/mol, XLogP of 6.38, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]-4,4-dimethylpentyl]carbamic acid is sourced from PubChem (CID 175401182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).