2-fluoro-N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide

C34H32F4N8O2 — CID 156840726

About 2-fluoro-N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide

2-fluoro-N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (PubChem CID 156840726) has the molecular formula C34H32F4N8O2 and a molecular weight of 660.68 g/mol. Its IUPAC name is 2-fluoro-N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
• PubChem CID: 156840726
• Molecular Formula: C34H32F4N8O2
• Molecular Weight: 660.68 g/mol
• Exact Mass: 660.26
• IUPAC Name: 2-fluoro-N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
• SMILES: Cc1cc(F)c(C(=O)Nc2cc(CN3CCN(CCO)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cn[nH]c3)cccn12
• InChI: InChI=1S/C34H32F4N8O2/c1-22-13-30(35)29(16-24(22)4-5-28-20-39-32-31(3-2-6-46(28)32)42-27-18-40-41-19-27)33(48)43-26-15-23(14-25(17-26)34(36,37)38)21-45-9-7-44(8-10-45)11-12-47/h2-3,6,13-20,42,47H,7-12,21H2,1H3,(H,40,41)(H,43,48)
• InChIKey: GUDBJUPDGJPMCQ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 113.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.68
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?

The IUPAC name of 2-fluoro-N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (CID 156840726) is 2-fluoro-N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.

What is the SMILES notation for 2-fluoro-N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?

The canonical SMILES for 2-fluoro-N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is Cc1cc(F)c(C(=O)Nc2cc(CN3CCN(CCO)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cn[nH]c3)cccn12.

What is the InChIKey of 2-fluoro-N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?

The InChIKey is GUDBJUPDGJPMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F4N8O2/c1-22-13-30(35)29(16-24(22)4-5-28-20-39-32-31(3-2-6-46(28)32)42-27-18-40-41-19-27)33(48)43-26-15-23(14-25(17-26)34(36,37)38)21-45-9-7-44(8-10-45)11-12-47/h2-3,6,13-20,42,47H,7-12,21H2,1H3,(H,40,41)(H,43,48).

What are the key properties of 2-fluoro-N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?

2-fluoro-N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide has a molecular weight of 660.68 g/mol, XLogP of 5.03, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is sourced from PubChem (CID 156840726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).