N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(1-piperidin-4-ylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide

C32H27ClF3N7O — CID 138556218

About N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(1-piperidin-4-ylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(1-piperidin-4-ylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (PubChem CID 138556218) has the molecular formula C32H27ClF3N7O and a molecular weight of 618.06 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(1-piperidin-4-ylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(1-piperidin-4-ylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
• PubChem CID: 138556218
• Molecular Formula: C32H27ClF3N7O
• Molecular Weight: 618.06 g/mol
• Exact Mass: 617.19
• IUPAC Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(1-piperidin-4-ylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cnn(C4CCNCC4)c3)cccn12
• InChI: InChI=1S/C32H27ClF3N7O/c1-20-4-5-22(31(44)41-23-7-9-28(33)27(16-23)32(34,35)36)15-21(20)6-8-26-18-38-30-29(3-2-14-42(26)30)40-24-17-39-43(19-24)25-10-12-37-13-11-25/h2-5,7,9,14-19,25,37,40H,10-13H2,1H3,(H,41,44)
• InChIKey: RYUFCZGQIRSBSE-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 88.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.06
LogP ≤ 5	6.83
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 N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(1-piperidin-4-ylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?

The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(1-piperidin-4-ylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (CID 138556218) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(1-piperidin-4-ylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.

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

The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(1-piperidin-4-ylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cnn(C4CCNCC4)c3)cccn12.

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

The InChIKey is RYUFCZGQIRSBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClF3N7O/c1-20-4-5-22(31(44)41-23-7-9-28(33)27(16-23)32(34,35)36)15-21(20)6-8-26-18-38-30-29(3-2-14-42(26)30)40-24-17-39-43(19-24)25-10-12-37-13-11-25/h2-5,7,9,14-19,25,37,40H,10-13H2,1H3,(H,41,44).

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(1-piperidin-4-ylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide has a molecular weight of 618.06 g/mol, XLogP of 6.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(1-piperidin-4-ylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is sourced from PubChem (CID 138556218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).