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

C33H31F4N7O2 — CID 156840692

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

N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (PubChem CID 156840692) has the molecular formula C33H31F4N7O2 and a molecular weight of 633.65 g/mol. Its IUPAC name is N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
• PubChem CID: 156840692
• Molecular Formula: C33H31F4N7O2
• Molecular Weight: 633.65 g/mol
• Exact Mass: 633.25
• IUPAC Name: N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
• SMILES: Cc1cc(F)c(C(=O)Nc2cc(OCCCN(C)C)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)cccn12
• InChI: InChI=1S/C33H31F4N7O2/c1-21-13-29(34)28(32(45)41-24-15-23(33(35,36)37)16-27(17-24)46-12-6-10-42(2)3)14-22(21)8-9-26-19-38-31-30(7-5-11-44(26)31)40-25-18-39-43(4)20-25/h5,7,11,13-20,40H,6,10,12H2,1-4H3,(H,41,45)
• InChIKey: JDVZVJXJUTYUBD-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 88.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.65
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (CID 156840692) is N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.

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

The canonical SMILES for N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is Cc1cc(F)c(C(=O)Nc2cc(OCCCN(C)C)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)cccn12.

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

The InChIKey is JDVZVJXJUTYUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F4N7O2/c1-21-13-29(34)28(32(45)41-24-15-23(33(35,36)37)16-27(17-24)46-12-6-10-42(2)3)14-22(21)8-9-26-19-38-31-30(7-5-11-44(26)31)40-25-18-39-43(4)20-25/h5,7,11,13-20,40H,6,10,12H2,1-4H3,(H,41,45).

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

N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide has a molecular weight of 633.65 g/mol, XLogP of 6.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is sourced from PubChem (CID 156840692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).