2-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide

C25H21F4N7O2 — CID 158959046

IUPAC2-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide
SMILESCn1cc(-c2cnn3c(-c4ccc(CC(=O)Nc5cc(C(C)(C)C(F)(F)F)on5)c(F)c4)cnc3c2)cn1
InChIInChI=1S/C25H21F4N7O2/c1-24(2,25(27,28)29)20-9-21(34-38-20)33-23(37)8-14-4-5-15(6-18(14)26)19-12-30-22-7-16(10-32-36(19)22)17-11-31-35(3)13-17/h4-7,9-13H,8H2,1-3H3,(H,33,34,37)
InChIKeyJMJPHMQUPIHRCF-UHFFFAOYSA-N
MW527.48 g/mol
LogP4.95
Rot. Bonds6

About 2-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide

2-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide (PubChem CID 158959046) has the molecular formula C25H21F4N7O2 and a molecular weight of 527.48 g/mol. Its IUPAC name is 2-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide
PubChem CID158959046
Molecular FormulaC25H21F4N7O2
Molecular Weight527.48 g/mol
Exact Mass527.17
IUPAC Name2-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide
SMILESCn1cc(-c2cnn3c(-c4ccc(CC(=O)Nc5cc(C(C)(C)C(F)(F)F)on5)c(F)c4)cnc3c2)cn1
InChIInChI=1S/C25H21F4N7O2/c1-24(2,25(27,28)29)20-9-21(34-38-20)33-23(37)8-14-4-5-15(6-18(14)26)19-12-30-22-7-16(10-32-36(19)22)17-11-31-35(3)13-17/h4-7,9-13H,8H2,1-3H3,(H,33,34,37)
InChIKeyJMJPHMQUPIHRCF-UHFFFAOYSA-N
XLogP4.95
TPSA103.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.48
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide?
The IUPAC name of 2-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide (CID 158959046) is 2-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide.
What is the SMILES notation for 2-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide?
The canonical SMILES for 2-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide is Cn1cc(-c2cnn3c(-c4ccc(CC(=O)Nc5cc(C(C)(C)C(F)(F)F)on5)c(F)c4)cnc3c2)cn1.
What is the InChIKey of 2-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide?
The InChIKey is JMJPHMQUPIHRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N7O2/c1-24(2,25(27,28)29)20-9-21(34-38-20)33-23(37)8-14-4-5-15(6-18(14)26)19-12-30-22-7-16(10-32-36(19)22)17-11-31-35(3)13-17/h4-7,9-13H,8H2,1-3H3,(H,33,34,37).
What are the key properties of 2-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide?
2-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide has a molecular weight of 527.48 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide is sourced from PubChem (CID 158959046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).