2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[1-oxo-1-[[(3S)-pyrrolidin-3-yl]amino]propan-2-yl]benzamide;formic acid

C27H26ClF3N10O4 — CID 175356428

About 2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[1-oxo-1-[[(3S)-pyrrolidin-3-yl]amino]propan-2-yl]benzamide;formic acid

2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[1-oxo-1-[[(3S)-pyrrolidin-3-yl]amino]propan-2-yl]benzamide;formic acid (PubChem CID 175356428) has the molecular formula C27H26ClF3N10O4 and a molecular weight of 647.02 g/mol. Its IUPAC name is 2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[1-oxo-1-[[(3S)-pyrrolidin-3-yl]amino]propan-2-yl]benzamide;formic acid.

Molecular Properties

• Compound Name: 2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[1-oxo-1-[[(3S)-pyrrolidin-3-yl]amino]propan-2-yl]benzamide;formic acid
• PubChem CID: 175356428
• Molecular Formula: C27H26ClF3N10O4
• Molecular Weight: 647.02 g/mol
• Exact Mass: 646.18
• IUPAC Name: 2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[1-oxo-1-[[(3S)-pyrrolidin-3-yl]amino]propan-2-yl]benzamide;formic acid
• SMILES: CC(NC(=O)c1ccc(Nc2nccn3c(-c4cn(CC#N)nc4C(F)(F)F)cnc23)cc1Cl)C(=O)N[C@H]1CCNC1.O=CO
• InChI: InChI=1S/C26H24ClF3N10O2.CH2O2/c1-14(24(41)37-16-4-6-32-11-16)35-25(42)17-3-2-15(10-19(17)27)36-22-23-34-12-20(40(23)9-7-33-22)18-13-39(8-5-31)38-21(18)26(28,29)30;2-1-3/h2-3,7,9-10,12-14,16,32H,4,6,8,11H2,1H3,(H,33,36)(H,35,42)(H,37,41);1H,(H,2,3)/t14?,16-;/m0./s1
• InChIKey: XABHVZWBORTSRL-OIBOYYEISA-N
• XLogP: 2.83
• TPSA: 191.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.02
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[1-oxo-1-[[(3S)-pyrrolidin-3-yl]amino]propan-2-yl]benzamide;formic acid?

The IUPAC name of 2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[1-oxo-1-[[(3S)-pyrrolidin-3-yl]amino]propan-2-yl]benzamide;formic acid (CID 175356428) is 2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[1-oxo-1-[[(3S)-pyrrolidin-3-yl]amino]propan-2-yl]benzamide;formic acid.

What is the SMILES notation for 2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[1-oxo-1-[[(3S)-pyrrolidin-3-yl]amino]propan-2-yl]benzamide;formic acid?

The canonical SMILES for 2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[1-oxo-1-[[(3S)-pyrrolidin-3-yl]amino]propan-2-yl]benzamide;formic acid is CC(NC(=O)c1ccc(Nc2nccn3c(-c4cn(CC#N)nc4C(F)(F)F)cnc23)cc1Cl)C(=O)N[C@H]1CCNC1.O=CO.

What is the InChIKey of 2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[1-oxo-1-[[(3S)-pyrrolidin-3-yl]amino]propan-2-yl]benzamide;formic acid?

The InChIKey is XABHVZWBORTSRL-OIBOYYEISA-N. The full InChI is InChI=1S/C26H24ClF3N10O2.CH2O2/c1-14(24(41)37-16-4-6-32-11-16)35-25(42)17-3-2-15(10-19(17)27)36-22-23-34-12-20(40(23)9-7-33-22)18-13-39(8-5-31)38-21(18)26(28,29)30;2-1-3/h2-3,7,9-10,12-14,16,32H,4,6,8,11H2,1H3,(H,33,36)(H,35,42)(H,37,41);1H,(H,2,3)/t14?,16-;/m0./s1.

What are the key properties of 2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[1-oxo-1-[[(3S)-pyrrolidin-3-yl]amino]propan-2-yl]benzamide;formic acid?

2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[1-oxo-1-[[(3S)-pyrrolidin-3-yl]amino]propan-2-yl]benzamide;formic acid has a molecular weight of 647.02 g/mol, XLogP of 2.83, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[1-oxo-1-[[(3S)-pyrrolidin-3-yl]amino]propan-2-yl]benzamide;formic acid is sourced from PubChem (CID 175356428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).