[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-(5-hydroxypiperidin-3-yl)methanone

C27H27ClF3N9O3 — CID 157025637

About [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-(5-hydroxypiperidin-3-yl)methanone

[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-(5-hydroxypiperidin-3-yl)methanone (PubChem CID 157025637) has the molecular formula C27H27ClF3N9O3 and a molecular weight of 618.02 g/mol. Its IUPAC name is [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-(5-hydroxypiperidin-3-yl)methanone.

Molecular Properties

• Compound Name: [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-(5-hydroxypiperidin-3-yl)methanone
• PubChem CID: 157025637
• Molecular Formula: C27H27ClF3N9O3
• Molecular Weight: 618.02 g/mol
• Exact Mass: 617.19
• IUPAC Name: [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-(5-hydroxypiperidin-3-yl)methanone
• SMILES: O=C(c1ccc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)cc1Cl)N1CCN(C(=O)C2CNCC(O)C2)CC1
• InChI: InChI=1S/C27H27ClF3N9O3/c28-20-10-16(36-23-24-34-14-21(40(24)4-3-33-23)19-13-35-37-22(19)27(29,30)31)1-2-18(20)26(43)39-7-5-38(6-8-39)25(42)15-9-17(41)12-32-11-15/h1-4,10,13-15,17,32,41H,5-9,11-12H2,(H,33,36)(H,35,37)
• InChIKey: KBOWPSSKSPXYPI-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 143.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.02
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-(5-hydroxypiperidin-3-yl)methanone?

The IUPAC name of [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-(5-hydroxypiperidin-3-yl)methanone (CID 157025637) is [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-(5-hydroxypiperidin-3-yl)methanone.

What is the SMILES notation for [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-(5-hydroxypiperidin-3-yl)methanone?

The canonical SMILES for [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-(5-hydroxypiperidin-3-yl)methanone is O=C(c1ccc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)cc1Cl)N1CCN(C(=O)C2CNCC(O)C2)CC1.

What is the InChIKey of [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-(5-hydroxypiperidin-3-yl)methanone?

The InChIKey is KBOWPSSKSPXYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N9O3/c28-20-10-16(36-23-24-34-14-21(40(24)4-3-33-23)19-13-35-37-22(19)27(29,30)31)1-2-18(20)26(43)39-7-5-38(6-8-39)25(42)15-9-17(41)12-32-11-15/h1-4,10,13-15,17,32,41H,5-9,11-12H2,(H,33,36)(H,35,37).

What are the key properties of [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-(5-hydroxypiperidin-3-yl)methanone?

[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-(5-hydroxypiperidin-3-yl)methanone has a molecular weight of 618.02 g/mol, XLogP of 2.79, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-(5-hydroxypiperidin-3-yl)methanone is sourced from PubChem (CID 157025637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).