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

C28H29ClF3N9O5 — CID 175919876

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

[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(3S,4R)-3-hydroxypiperidin-4-yl]methanone;formic acid (PubChem CID 175919876) has the molecular formula C28H29ClF3N9O5 and a molecular weight of 664.05 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]-[(3S,4R)-3-hydroxypiperidin-4-yl]methanone;formic acid.

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]-[(3S,4R)-3-hydroxypiperidin-4-yl]methanone;formic acid
• PubChem CID: 175919876
• Molecular Formula: C28H29ClF3N9O5
• Molecular Weight: 664.05 g/mol
• Exact Mass: 663.19
• 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]-[(3S,4R)-3-hydroxypiperidin-4-yl]methanone;formic acid
• SMILES: O=C(c1ccc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)cc1Cl)N1CCN(C(=O)[C@@H]2CCNC[C@H]2O)CC1.O=CO
• InChI: InChI=1S/C27H27ClF3N9O3.CH2O2/c28-19-11-15(36-23-24-34-13-20(40(24)6-5-33-23)18-12-35-37-22(18)27(29,30)31)1-2-16(19)25(42)38-7-9-39(10-8-38)26(43)17-3-4-32-14-21(17)41;2-1-3/h1-2,5-6,11-13,17,21,32,41H,3-4,7-10,14H2,(H,33,36)(H,35,37);1H,(H,2,3)/t17-,21-;/m1./s1
• InChIKey: OKUMPFIOLKDARJ-AYCGRUCCSA-N
• XLogP: 2.49
• TPSA: 181.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.05
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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]-[(3S,4R)-3-hydroxypiperidin-4-yl]methanone;formic acid?

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]-[(3S,4R)-3-hydroxypiperidin-4-yl]methanone;formic acid (CID 175919876) is [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(3S,4R)-3-hydroxypiperidin-4-yl]methanone;formic acid.

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]-[(3S,4R)-3-hydroxypiperidin-4-yl]methanone;formic acid?

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]-[(3S,4R)-3-hydroxypiperidin-4-yl]methanone;formic acid is O=C(c1ccc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)cc1Cl)N1CCN(C(=O)[C@@H]2CCNC[C@H]2O)CC1.O=CO.

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]-[(3S,4R)-3-hydroxypiperidin-4-yl]methanone;formic acid?

The InChIKey is OKUMPFIOLKDARJ-AYCGRUCCSA-N. The full InChI is InChI=1S/C27H27ClF3N9O3.CH2O2/c28-19-11-15(36-23-24-34-13-20(40(24)6-5-33-23)18-12-35-37-22(18)27(29,30)31)1-2-16(19)25(42)38-7-9-39(10-8-38)26(43)17-3-4-32-14-21(17)41;2-1-3/h1-2,5-6,11-13,17,21,32,41H,3-4,7-10,14H2,(H,33,36)(H,35,37);1H,(H,2,3)/t17-,21-;/m1./s1.

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]-[(3S,4R)-3-hydroxypiperidin-4-yl]methanone;formic acid?

[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(3S,4R)-3-hydroxypiperidin-4-yl]methanone;formic acid has a molecular weight of 664.05 g/mol, XLogP of 2.49, 5 rotatable bonds, 5 hydrogen bond donors, and 10 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]-[(3S,4R)-3-hydroxypiperidin-4-yl]methanone;formic acid is sourced from PubChem (CID 175919876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).