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

C27H27ClF3N11O2 — CID 168822266

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

2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-[[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]amino]ethyl]benzamide (PubChem CID 168822266) has the molecular formula C27H27ClF3N11O2 and a molecular weight of 630.04 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-[[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]amino]ethyl]benzamide.

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-[[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]amino]ethyl]benzamide
• PubChem CID: 168822266
• Molecular Formula: C27H27ClF3N11O2
• Molecular Weight: 630.04 g/mol
• Exact Mass: 629.20
• IUPAC Name: 2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-[[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]amino]ethyl]benzamide
• SMILES: N#CCn1cc(-c2cnc3c(Nc4ccc(C(=O)NCCNCC(=O)N[C@@H]5CCNC5)c(Cl)c4)nccn23)c(C(F)(F)F)n1
• InChI: InChI=1S/C27H27ClF3N11O2/c28-20-11-16(1-2-18(20)26(44)36-7-6-34-14-22(43)38-17-3-5-33-12-17)39-24-25-37-13-21(42(25)10-8-35-24)19-15-41(9-4-32)40-23(19)27(29,30)31/h1-2,8,10-11,13,15,17,33-34H,3,5-7,9,12,14H2,(H,35,39)(H,36,44)(H,38,43)/t17-/m1/s1
• InChIKey: SBHTZINVJMXSQT-QGZVFWFLSA-N
• XLogP: 2.33
• TPSA: 166.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.04
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]amino]ethyl]benzamide?

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-[[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]amino]ethyl]benzamide (CID 168822266) is 2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-[[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]amino]ethyl]benzamide.

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-[[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]amino]ethyl]benzamide?

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-[[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]amino]ethyl]benzamide is N#CCn1cc(-c2cnc3c(Nc4ccc(C(=O)NCCNCC(=O)N[C@@H]5CCNC5)c(Cl)c4)nccn23)c(C(F)(F)F)n1.

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-[[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]amino]ethyl]benzamide?

The InChIKey is SBHTZINVJMXSQT-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H27ClF3N11O2/c28-20-11-16(1-2-18(20)26(44)36-7-6-34-14-22(43)38-17-3-5-33-12-17)39-24-25-37-13-21(42(25)10-8-35-24)19-15-41(9-4-32)40-23(19)27(29,30)31/h1-2,8,10-11,13,15,17,33-34H,3,5-7,9,12,14H2,(H,35,39)(H,36,44)(H,38,43)/t17-/m1/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-[[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]amino]ethyl]benzamide?

2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-[[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]amino]ethyl]benzamide has a molecular weight of 630.04 g/mol, XLogP of 2.33, 11 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-[[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]amino]ethyl]benzamide is sourced from PubChem (CID 168822266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).