2-amino-1-[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]ethanone

C27H29F4N9O2 — CID 157025159

About 2-amino-1-[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]ethanone

2-amino-1-[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]ethanone (PubChem CID 157025159) has the molecular formula C27H29F4N9O2 and a molecular weight of 587.58 g/mol. Its IUPAC name is 2-amino-1-[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-amino-1-[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]ethanone
• PubChem CID: 157025159
• Molecular Formula: C27H29F4N9O2
• Molecular Weight: 587.58 g/mol
• Exact Mass: 587.24
• IUPAC Name: 2-amino-1-[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]ethanone
• SMILES: CCc1cc(Nc2nccn3c(-c4cn(CC(F)F)nc4C(F)F)cnc23)ccc1C(=O)N1CCN(C(=O)CN)CC1
• InChI: InChI=1S/C27H29F4N9O2/c1-2-16-11-17(3-4-18(16)27(42)38-9-7-37(8-10-38)22(41)12-32)35-25-26-34-13-20(40(26)6-5-33-25)19-14-39(15-21(28)29)36-23(19)24(30)31/h3-6,11,13-14,21,24H,2,7-10,12,15,32H2,1H3,(H,33,35)
• InChIKey: VNKUDMXRRJQBHG-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 126.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.58
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-amino-1-[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]ethanone (CID 157025159) is 2-amino-1-[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-amino-1-[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-amino-1-[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]ethanone is CCc1cc(Nc2nccn3c(-c4cn(CC(F)F)nc4C(F)F)cnc23)ccc1C(=O)N1CCN(C(=O)CN)CC1.

What is the InChIKey of 2-amino-1-[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]ethanone?

The InChIKey is VNKUDMXRRJQBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N9O2/c1-2-16-11-17(3-4-18(16)27(42)38-9-7-37(8-10-38)22(41)12-32)35-25-26-34-13-20(40(26)6-5-33-25)19-14-39(15-21(28)29)36-23(19)24(30)31/h3-6,11,13-14,21,24H,2,7-10,12,15,32H2,1H3,(H,33,35).

What are the key properties of 2-amino-1-[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]ethanone?

2-amino-1-[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]ethanone has a molecular weight of 587.58 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[4-[4-[[3-[1-(2,2-difluoroethyl)-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 157025159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).