3-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide

C33H23F4N7O2 — CID 156840711

About 3-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide

3-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 156840711) has the molecular formula C33H23F4N7O2 and a molecular weight of 625.59 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 156840711
• Molecular Formula: C33H23F4N7O2
• Molecular Weight: 625.59 g/mol
• Exact Mass: 625.18
• IUPAC Name: 3-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1c(F)cc(C(=O)Nc2cc(Oc3ccncc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)cccn12
• InChI: InChI=1S/C33H23F4N7O2/c1-20-21(5-6-26-18-39-31-30(4-3-11-44(26)31)41-25-17-40-43(2)19-25)12-22(13-29(20)34)32(45)42-24-14-23(33(35,36)37)15-28(16-24)46-27-7-9-38-10-8-27/h3-4,7-19,41H,1-2H3,(H,42,45)
• InChIKey: AAYWVAYJJNDEAH-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 98.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.59
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
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 3-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide (CID 156840711) is 3-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide is Cc1c(F)cc(C(=O)Nc2cc(Oc3ccncc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)cccn12.

What is the InChIKey of 3-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is AAYWVAYJJNDEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F4N7O2/c1-20-21(5-6-26-18-39-31-30(4-3-11-44(26)31)41-25-17-40-43(2)19-25)12-22(13-29(20)34)32(45)42-24-14-23(33(35,36)37)15-28(16-24)46-27-7-9-38-10-8-27/h3-4,7-19,41H,1-2H3,(H,42,45).

What are the key properties of 3-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide?

3-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 625.59 g/mol, XLogP of 7.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 156840711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).