N-[2-fluoro-4-methyl-6-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-pyridin-4-yloxy-3-(trifluoromethyl)phenyl]benzamide

C33H23F4N7O2 — CID 166513487

IUPACN-[2-fluoro-4-methyl-6-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-pyridin-4-yloxy-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1c(Oc2ccncc2)c(C#Cc2cnc3c(Nc4cnn(C)c4)cccn23)c(NC(=O)c2ccccc2)c(F)c1C(F)(F)F
InChIInChI=1S/C33H23F4N7O2/c1-20-27(33(35,36)37)28(34)29(42-32(45)21-7-4-3-5-8-21)25(30(20)46-24-12-14-38-15-13-24)11-10-23-18-39-31-26(9-6-16-44(23)31)41-22-17-40-43(2)19-22/h3-9,12-19,41H,1-2H3,(H,42,45)
InChIKeyZGYGDWMOHOEGPZ-UHFFFAOYSA-N
MW625.59 g/mol
LogP7.12
Rot. Bonds6

About N-[2-fluoro-4-methyl-6-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-pyridin-4-yloxy-3-(trifluoromethyl)phenyl]benzamide

N-[2-fluoro-4-methyl-6-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-pyridin-4-yloxy-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 166513487) has the molecular formula C33H23F4N7O2 and a molecular weight of 625.59 g/mol. Its IUPAC name is N-[2-fluoro-4-methyl-6-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-pyridin-4-yloxy-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[2-fluoro-4-methyl-6-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-pyridin-4-yloxy-3-(trifluoromethyl)phenyl]benzamide
PubChem CID166513487
Molecular FormulaC33H23F4N7O2
Molecular Weight625.59 g/mol
Exact Mass625.18
IUPAC NameN-[2-fluoro-4-methyl-6-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-pyridin-4-yloxy-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1c(Oc2ccncc2)c(C#Cc2cnc3c(Nc4cnn(C)c4)cccn23)c(NC(=O)c2ccccc2)c(F)c1C(F)(F)F
InChIInChI=1S/C33H23F4N7O2/c1-20-27(33(35,36)37)28(34)29(42-32(45)21-7-4-3-5-8-21)25(30(20)46-24-12-14-38-15-13-24)11-10-23-18-39-31-26(9-6-16-44(23)31)41-22-17-40-43(2)19-22/h3-9,12-19,41H,1-2H3,(H,42,45)
InChIKeyZGYGDWMOHOEGPZ-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 N-[2-fluoro-4-methyl-6-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-pyridin-4-yloxy-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[2-fluoro-4-methyl-6-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-pyridin-4-yloxy-3-(trifluoromethyl)phenyl]benzamide (CID 166513487) is N-[2-fluoro-4-methyl-6-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-pyridin-4-yloxy-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[2-fluoro-4-methyl-6-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-pyridin-4-yloxy-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[2-fluoro-4-methyl-6-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-pyridin-4-yloxy-3-(trifluoromethyl)phenyl]benzamide is Cc1c(Oc2ccncc2)c(C#Cc2cnc3c(Nc4cnn(C)c4)cccn23)c(NC(=O)c2ccccc2)c(F)c1C(F)(F)F.
What is the InChIKey of N-[2-fluoro-4-methyl-6-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-pyridin-4-yloxy-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ZGYGDWMOHOEGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F4N7O2/c1-20-27(33(35,36)37)28(34)29(42-32(45)21-7-4-3-5-8-21)25(30(20)46-24-12-14-38-15-13-24)11-10-23-18-39-31-26(9-6-16-44(23)31)41-22-17-40-43(2)19-22/h3-9,12-19,41H,1-2H3,(H,42,45).
What are the key properties of N-[2-fluoro-4-methyl-6-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-pyridin-4-yloxy-3-(trifluoromethyl)phenyl]benzamide?
N-[2-fluoro-4-methyl-6-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-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 N-[2-fluoro-4-methyl-6-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-pyridin-4-yloxy-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 166513487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).