[2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-[[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]carbamoyl]phenyl] formate

C₂₆H₂₄ClF₃N₁₀O₄ — CID 157024815

About [2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-[[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]carbamoyl]phenyl] formate

[2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-[[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]carbamoyl]phenyl] formate (PubChem CID 157024815) has the molecular formula C₂₆H₂₄ClF₃N₁₀O₄ and a molecular weight of 632.99 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-[2-(dimethylamino)ethylamino]-2-oxoethyl]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-[2-(dimethylamino)ethylamino]-2-oxoethyl]carbamoyl]phenyl] formate
• PubChem CID: 157024815
• Molecular Formula: C₂₆H₂₄ClF₃N₁₀O₄
• Molecular Weight: 632.99 g/mol
• Exact Mass: 632.16
• IUPAC Name: [2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-[[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]carbamoyl]phenyl] formate
• SMILES: CN(C)CCNC(=O)CNC(=O)c1ccc(Nc2nccn3c(-c4cn(CC#N)nc4C(F)(F)F)cnc23)c(OC=O)c1Cl
• InChI: InChI=1S/C26H24ClF3N10O4/c1-38(2)9-6-32-19(42)12-35-25(43)15-3-4-17(21(20(15)27)44-14-41)36-23-24-34-11-18(40(24)10-7-33-23)16-13-39(8-5-31)37-22(16)26(28,29)30/h3-4,7,10-11,13-14H,6,8-9,12H2,1-2H3,(H,32,42)(H,33,36)(H,35,43)
• InChIKey: SMNBJRGOHUKSHK-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 171.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.99
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
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-[2-(dimethylamino)ethylamino]-2-oxoethyl]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-[2-(dimethylamino)ethylamino]-2-oxoethyl]carbamoyl]phenyl] formate (CID 157024815) is [2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-[[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]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-[2-(dimethylamino)ethylamino]-2-oxoethyl]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-[2-(dimethylamino)ethylamino]-2-oxoethyl]carbamoyl]phenyl] formate is CN(C)CCNC(=O)CNC(=O)c1ccc(Nc2nccn3c(-c4cn(CC#N)nc4C(F)(F)F)cnc23)c(OC=O)c1Cl.

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-[2-(dimethylamino)ethylamino]-2-oxoethyl]carbamoyl]phenyl] formate?

The InChIKey is SMNBJRGOHUKSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N10O4/c1-38(2)9-6-32-19(42)12-35-25(43)15-3-4-17(21(20(15)27)44-14-41)36-23-24-34-11-18(40(24)10-7-33-23)16-13-39(8-5-31)37-22(16)26(28,29)30/h3-4,7,10-11,13-14H,6,8-9,12H2,1-2H3,(H,32,42)(H,33,36)(H,35,43).

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-[2-(dimethylamino)ethylamino]-2-oxoethyl]carbamoyl]phenyl] formate?

[2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-[[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]carbamoyl]phenyl] formate has a molecular weight of 632.99 g/mol, XLogP of 2.47, 12 rotatable bonds, 3 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-[2-(dimethylamino)ethylamino]-2-oxoethyl]carbamoyl]phenyl] formate is sourced from PubChem (CID 157024815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157024815 — identifiers, structure, computed properties (public domain)

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