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

C26H24ClF3N10O4 — CID 175356449

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

2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]benzamide;formic acid (PubChem CID 175356449) has the molecular formula C26H24ClF3N10O4 and a molecular weight of 632.99 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-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]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-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]benzamide;formic acid
• PubChem CID: 175356449
• Molecular Formula: C26H24ClF3N10O4
• Molecular Weight: 632.99 g/mol
• Exact Mass: 632.16
• IUPAC Name: 2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]benzamide;formic acid
• SMILES: N#CCn1cc(-c2cnc3c(Nc4ccc(C(=O)NCC(=O)N[C@H]5CCNC5)c(Cl)c4)nccn23)c(C(F)(F)F)n1.O=CO
• InChI: InChI=1S/C25H22ClF3N10O2.CH2O2/c26-18-9-14(1-2-16(18)24(41)34-12-20(40)35-15-3-5-31-10-15)36-22-23-33-11-19(39(23)8-6-32-22)17-13-38(7-4-30)37-21(17)25(27,28)29;2-1-3/h1-2,6,8-9,11,13,15,31H,3,5,7,10,12H2,(H,32,36)(H,34,41)(H,35,40);1H,(H,2,3)/t15-;/m0./s1
• InChIKey: WTMDZJGMOCFMFO-RSAXXLAASA-N
• XLogP: 2.44
• TPSA: 191.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.99
LogP ≤ 5	2.44
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-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]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-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]benzamide;formic acid (CID 175356449) is 2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]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-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]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-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]benzamide;formic acid is N#CCn1cc(-c2cnc3c(Nc4ccc(C(=O)NCC(=O)N[C@H]5CCNC5)c(Cl)c4)nccn23)c(C(F)(F)F)n1.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-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]benzamide;formic acid?

The InChIKey is WTMDZJGMOCFMFO-RSAXXLAASA-N. The full InChI is InChI=1S/C25H22ClF3N10O2.CH2O2/c26-18-9-14(1-2-16(18)24(41)34-12-20(40)35-15-3-5-31-10-15)36-22-23-33-11-19(39(23)8-6-32-22)17-13-38(7-4-30)37-21(17)25(27,28)29;2-1-3/h1-2,6,8-9,11,13,15,31H,3,5,7,10,12H2,(H,32,36)(H,34,41)(H,35,40);1H,(H,2,3)/t15-;/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-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]benzamide;formic acid?

2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]benzamide;formic acid has a molecular weight of 632.99 g/mol, XLogP of 2.44, 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-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]benzamide;formic acid is sourced from PubChem (CID 175356449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).