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

C33H23F4N7O2 — CID 156840773

IUPAC2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-pyridin-4-yloxy-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1cc(F)c(C(=O)Nc2ccc(Oc3ccncc3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)cccn12
InChIInChI=1S/C33H23F4N7O2/c1-20-14-28(34)26(32(45)42-22-6-8-30(27(16-22)33(35,36)37)46-25-9-11-38-12-10-25)15-21(20)5-7-24-18-39-31-29(4-3-13-44(24)31)41-23-17-40-43(2)19-23/h3-4,6,8-19,41H,1-2H3,(H,42,45)
InChIKeyFPZWHPMFOKTKDH-UHFFFAOYSA-N
MW625.59 g/mol
LogP7.12
Rot. Bonds6

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

2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-pyridin-4-yloxy-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 156840773) has the molecular formula C33H23F4N7O2 and a molecular weight of 625.59 g/mol. Its IUPAC name is 2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-pyridin-4-yloxy-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-pyridin-4-yloxy-3-(trifluoromethyl)phenyl]benzamide
PubChem CID156840773
Molecular FormulaC33H23F4N7O2
Molecular Weight625.59 g/mol
Exact Mass625.18
IUPAC Name2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-pyridin-4-yloxy-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1cc(F)c(C(=O)Nc2ccc(Oc3ccncc3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)cccn12
InChIInChI=1S/C33H23F4N7O2/c1-20-14-28(34)26(32(45)42-22-6-8-30(27(16-22)33(35,36)37)46-25-9-11-38-12-10-25)15-21(20)5-7-24-18-39-31-29(4-3-13-44(24)31)41-23-17-40-43(2)19-23/h3-4,6,8-19,41H,1-2H3,(H,42,45)
InChIKeyFPZWHPMFOKTKDH-UHFFFAOYSA-N
XLogP7.12
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.59
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-pyridin-4-yloxy-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-pyridin-4-yloxy-3-(trifluoromethyl)phenyl]benzamide (CID 156840773) is 2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-pyridin-4-yloxy-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-pyridin-4-yloxy-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-pyridin-4-yloxy-3-(trifluoromethyl)phenyl]benzamide is Cc1cc(F)c(C(=O)Nc2ccc(Oc3ccncc3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cnn(C)c3)cccn12.
What is the InChIKey of 2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-pyridin-4-yloxy-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is FPZWHPMFOKTKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F4N7O2/c1-20-14-28(34)26(32(45)42-22-6-8-30(27(16-22)33(35,36)37)46-25-9-11-38-12-10-25)15-21(20)5-7-24-18-39-31-29(4-3-13-44(24)31)41-23-17-40-43(2)19-23/h3-4,6,8-19,41H,1-2H3,(H,42,45).
What are the key properties of 2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-pyridin-4-yloxy-3-(trifluoromethyl)phenyl]benzamide?
2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-pyridin-4-yloxy-3-(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 2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-pyridin-4-yloxy-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 156840773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).