[2-[[3-[2-[8-(methylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]carbamoyl]-3-phenyl-3,4-dihydropyrazol-5-yl] 2,2,2-trifluoroacetate

C29H22F3N7O4 — CID 166731067

About [2-[[3-[2-[8-(methylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]carbamoyl]-3-phenyl-3,4-dihydropyrazol-5-yl] 2,2,2-trifluoroacetate

[2-[[3-[2-[8-(methylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]carbamoyl]-3-phenyl-3,4-dihydropyrazol-5-yl] 2,2,2-trifluoroacetate (PubChem CID 166731067) has the molecular formula C29H22F3N7O4 and a molecular weight of 589.53 g/mol. Its IUPAC name is [2-[[3-[2-[8-(methylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]carbamoyl]-3-phenyl-3,4-dihydropyrazol-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[[3-[2-[8-(methylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]carbamoyl]-3-phenyl-3,4-dihydropyrazol-5-yl] 2,2,2-trifluoroacetate
• PubChem CID: 166731067
• Molecular Formula: C29H22F3N7O4
• Molecular Weight: 589.53 g/mol
• Exact Mass: 589.17
• IUPAC Name: [2-[[3-[2-[8-(methylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]carbamoyl]-3-phenyl-3,4-dihydropyrazol-5-yl] 2,2,2-trifluoroacetate
• SMILES: CNC(=O)Nc1cccn2c(C#Cc3cccc(NC(=O)N4N=C(OC(=O)C(F)(F)F)CC4c4ccccc4)c3)cnc12
• InChI: InChI=1S/C29H22F3N7O4/c1-33-27(41)36-22-11-6-14-38-21(17-34-25(22)38)13-12-18-7-5-10-20(15-18)35-28(42)39-23(19-8-3-2-4-9-19)16-24(37-39)43-26(40)29(30,31)32/h2-11,14-15,17,23H,16H2,1H3,(H,35,42)(H2,33,36,41)
• InChIKey: OIQQXHGQXRCNDL-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 129.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.53
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[2-[8-(methylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]carbamoyl]-3-phenyl-3,4-dihydropyrazol-5-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[[3-[2-[8-(methylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]carbamoyl]-3-phenyl-3,4-dihydropyrazol-5-yl] 2,2,2-trifluoroacetate (CID 166731067) is [2-[[3-[2-[8-(methylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]carbamoyl]-3-phenyl-3,4-dihydropyrazol-5-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[[3-[2-[8-(methylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]carbamoyl]-3-phenyl-3,4-dihydropyrazol-5-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[[3-[2-[8-(methylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]carbamoyl]-3-phenyl-3,4-dihydropyrazol-5-yl] 2,2,2-trifluoroacetate is CNC(=O)Nc1cccn2c(C#Cc3cccc(NC(=O)N4N=C(OC(=O)C(F)(F)F)CC4c4ccccc4)c3)cnc12.

What is the InChIKey of [2-[[3-[2-[8-(methylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]carbamoyl]-3-phenyl-3,4-dihydropyrazol-5-yl] 2,2,2-trifluoroacetate?

The InChIKey is OIQQXHGQXRCNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N7O4/c1-33-27(41)36-22-11-6-14-38-21(17-34-25(22)38)13-12-18-7-5-10-20(15-18)35-28(42)39-23(19-8-3-2-4-9-19)16-24(37-39)43-26(40)29(30,31)32/h2-11,14-15,17,23H,16H2,1H3,(H,35,42)(H2,33,36,41).

What are the key properties of [2-[[3-[2-[8-(methylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]carbamoyl]-3-phenyl-3,4-dihydropyrazol-5-yl] 2,2,2-trifluoroacetate?

[2-[[3-[2-[8-(methylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]carbamoyl]-3-phenyl-3,4-dihydropyrazol-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 589.53 g/mol, XLogP of 4.88, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-[2-[8-(methylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]carbamoyl]-3-phenyl-3,4-dihydropyrazol-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 166731067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).