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

C33H30F4N8O3S — CID 156840750

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

2-fluoro-4-methyl-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (PubChem CID 156840750) has the molecular formula C33H30F4N8O3S and a molecular weight of 694.72 g/mol. Its IUPAC name is 2-fluoro-4-methyl-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-4-methyl-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
• PubChem CID: 156840750
• Molecular Formula: C33H30F4N8O3S
• Molecular Weight: 694.72 g/mol
• Exact Mass: 694.21
• IUPAC Name: 2-fluoro-4-methyl-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
• SMILES: Cc1cc(F)c(C(=O)Nc2ccc(CN3CCN(S(C)(=O)=O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cn[nH]c3)cccn12
• InChI: InChI=1S/C33H30F4N8O3S/c1-21-14-29(34)27(15-22(21)6-8-26-19-38-31-30(4-3-9-45(26)31)41-25-17-39-40-18-25)32(46)42-24-7-5-23(28(16-24)33(35,36)37)20-43-10-12-44(13-11-43)49(2,47)48/h3-5,7,9,14-19,41H,10-13,20H2,1-2H3,(H,39,40)(H,42,46)
• InChIKey: FNUGYQTXFZQNLP-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 127.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.72
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
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-4-methyl-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?

The IUPAC name of 2-fluoro-4-methyl-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (CID 156840750) is 2-fluoro-4-methyl-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.

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

The canonical SMILES for 2-fluoro-4-methyl-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is Cc1cc(F)c(C(=O)Nc2ccc(CN3CCN(S(C)(=O)=O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cn[nH]c3)cccn12.

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

The InChIKey is FNUGYQTXFZQNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F4N8O3S/c1-21-14-29(34)27(15-22(21)6-8-26-19-38-31-30(4-3-9-45(26)31)41-25-17-39-40-18-25)32(46)42-24-7-5-23(28(16-24)33(35,36)37)20-43-10-12-44(13-11-43)49(2,47)48/h3-5,7,9,14-19,41H,10-13,20H2,1-2H3,(H,39,40)(H,42,46).

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

2-fluoro-4-methyl-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide has a molecular weight of 694.72 g/mol, XLogP of 5.00, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-methyl-N-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is sourced from PubChem (CID 156840750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).