[2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-[[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]carbamoyl]phenyl] formate

C26H22ClF3N10O4 — CID 157025308

About [2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-[[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]carbamoyl]phenyl] formate

[2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-[[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]carbamoyl]phenyl] formate (PubChem CID 157025308) has the molecular formula C26H22ClF3N10O4 and a molecular weight of 630.98 g/mol. Its IUPAC name is [2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-[[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]carbamoyl]phenyl] formate.

Molecular Properties

• Compound Name: [2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-[[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]carbamoyl]phenyl] formate
• PubChem CID: 157025308
• Molecular Formula: C26H22ClF3N10O4
• Molecular Weight: 630.98 g/mol
• Exact Mass: 630.15
• IUPAC Name: [2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-[[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]carbamoyl]phenyl] formate
• SMILES: N#CCn1cc(-c2cnc3c(Nc4ccc(C(=O)NCC(=O)N[C@@H]5CCNC5)c(Cl)c4OC=O)nccn23)c(C(F)(F)F)n1
• InChI: InChI=1S/C26H22ClF3N10O4/c27-20-15(25(43)35-11-19(42)36-14-3-5-32-9-14)1-2-17(21(20)44-13-41)37-23-24-34-10-18(40(24)8-6-33-23)16-12-39(7-4-31)38-22(16)26(28,29)30/h1-2,6,8,10,12-14,32H,3,5,7,9,11H2,(H,33,37)(H,35,43)(H,36,42)/t14-/m1/s1
• InChIKey: OXFSHZPTVBFPTK-CQSZACIVSA-N
• XLogP: 2.28
• TPSA: 180.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.98
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-[[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]carbamoyl]phenyl] formate?

The IUPAC name of [2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-[[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]carbamoyl]phenyl] formate (CID 157025308) is [2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-[[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]carbamoyl]phenyl] formate.

What is the SMILES notation for [2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-[[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]carbamoyl]phenyl] formate?

The canonical SMILES for [2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-[[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]carbamoyl]phenyl] formate is N#CCn1cc(-c2cnc3c(Nc4ccc(C(=O)NCC(=O)N[C@@H]5CCNC5)c(Cl)c4OC=O)nccn23)c(C(F)(F)F)n1.

What is the InChIKey of [2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-[[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]carbamoyl]phenyl] formate?

The InChIKey is OXFSHZPTVBFPTK-CQSZACIVSA-N. The full InChI is InChI=1S/C26H22ClF3N10O4/c27-20-15(25(43)35-11-19(42)36-14-3-5-32-9-14)1-2-17(21(20)44-13-41)37-23-24-34-10-18(40(24)8-6-33-23)16-12-39(7-4-31)38-22(16)26(28,29)30/h1-2,6,8,10,12-14,32H,3,5,7,9,11H2,(H,33,37)(H,35,43)(H,36,42)/t14-/m1/s1.

What are the key properties of [2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-[[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]carbamoyl]phenyl] formate?

[2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-[[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]carbamoyl]phenyl] formate has a molecular weight of 630.98 g/mol, XLogP of 2.28, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-[[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]carbamoyl]phenyl] formate is sourced from PubChem (CID 157025308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).