3-amino-4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-4-oxobutanamide

C29H30F2N8O4 — CID 154943540

About 3-amino-4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-4-oxobutanamide

3-amino-4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-4-oxobutanamide (PubChem CID 154943540) has the molecular formula C29H30F2N8O4 and a molecular weight of 592.61 g/mol. Its IUPAC name is 3-amino-4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-4-oxobutanamide.

Molecular Properties

• Compound Name: 3-amino-4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-4-oxobutanamide
• PubChem CID: 154943540
• Molecular Formula: C29H30F2N8O4
• Molecular Weight: 592.61 g/mol
• Exact Mass: 592.24
• IUPAC Name: 3-amino-4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-4-oxobutanamide
• SMILES: Cc1cc(Nc2nccn3c(-c4ccc(OC(F)F)cc4)cnc23)ccc1C(=O)N1CCN(C(=O)C(N)CC(N)=O)CC1
• InChI: InChI=1S/C29H30F2N8O4/c1-17-14-19(4-7-21(17)27(41)37-10-12-38(13-11-37)28(42)22(32)15-24(33)40)36-25-26-35-16-23(39(26)9-8-34-25)18-2-5-20(6-3-18)43-29(30)31/h2-9,14,16,22,29H,10-13,15,32H2,1H3,(H2,33,40)(H,34,36)
• InChIKey: HPVIVWZHHCVVBD-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 161.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.61
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-4-oxobutanamide?

The IUPAC name of 3-amino-4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-4-oxobutanamide (CID 154943540) is 3-amino-4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-4-oxobutanamide.

What is the SMILES notation for 3-amino-4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-4-oxobutanamide?

The canonical SMILES for 3-amino-4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-4-oxobutanamide is Cc1cc(Nc2nccn3c(-c4ccc(OC(F)F)cc4)cnc23)ccc1C(=O)N1CCN(C(=O)C(N)CC(N)=O)CC1.

What is the InChIKey of 3-amino-4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-4-oxobutanamide?

The InChIKey is HPVIVWZHHCVVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N8O4/c1-17-14-19(4-7-21(17)27(41)37-10-12-38(13-11-37)28(42)22(32)15-24(33)40)36-25-26-35-16-23(39(26)9-8-34-25)18-2-5-20(6-3-18)43-29(30)31/h2-9,14,16,22,29H,10-13,15,32H2,1H3,(H2,33,40)(H,34,36).

What are the key properties of 3-amino-4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-4-oxobutanamide?

3-amino-4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-4-oxobutanamide has a molecular weight of 592.61 g/mol, XLogP of 2.54, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 154943540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).