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ORIMICCIUFLHIF-UHFFFAOYSA-N

C25H22F4N6O3 — CID 142580829

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide
SMILESCC(=O)Nc1cn2nc(-c3cc(C(=O)NCc4c(F)cccc4OCC(F)(F)F)c(C)nc3C)ccc2n1
InChIInChI=1S/C25H22F4N6O3/c1-13-16(20-7-8-23-33-22(32-15(3)36)11-35(23)34-20)9-17(14(2)31-13)24(37)30-10-18-19(26)5-4-6-21(18)38-12-25(27,28)29/h4-9,11H,10,12H2,1-3H3,(H,30,37)(H,32,36)
InChIKeyORIMICCIUFLHIF-UHFFFAOYSA-N
MW530.48 g/mol
LogP4.38
Rot. Bonds7

About ORIMICCIUFLHIF-UHFFFAOYSA-N

ORIMICCIUFLHIF-UHFFFAOYSA-N (PubChem CID 142580829) has the molecular formula C25H22F4N6O3 and a molecular weight of 530.48 g/mol. Its IUPAC name is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound NameORIMICCIUFLHIF-UHFFFAOYSA-N
PubChem CID142580829
Molecular FormulaC25H22F4N6O3
Molecular Weight530.48 g/mol
Exact Mass530.17
IUPAC Name5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide
SMILESCC(=O)Nc1cn2nc(-c3cc(C(=O)NCc4c(F)cccc4OCC(F)(F)F)c(C)nc3C)ccc2n1
InChIInChI=1S/C25H22F4N6O3/c1-13-16(20-7-8-23-33-22(32-15(3)36)11-35(23)34-20)9-17(14(2)31-13)24(37)30-10-18-19(26)5-4-6-21(18)38-12-25(27,28)29/h4-9,11H,10,12H2,1-3H3,(H,30,37)(H,32,36)
InChIKeyORIMICCIUFLHIF-UHFFFAOYSA-N
XLogP4.38
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.48
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ORIMICCIUFLHIF-UHFFFAOYSA-N?
The IUPAC name of ORIMICCIUFLHIF-UHFFFAOYSA-N (CID 142580829) is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide.
What is the SMILES notation for ORIMICCIUFLHIF-UHFFFAOYSA-N?
The canonical SMILES for ORIMICCIUFLHIF-UHFFFAOYSA-N is CC(=O)Nc1cn2nc(-c3cc(C(=O)NCc4c(F)cccc4OCC(F)(F)F)c(C)nc3C)ccc2n1.
What is the InChIKey of ORIMICCIUFLHIF-UHFFFAOYSA-N?
The InChIKey is ORIMICCIUFLHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N6O3/c1-13-16(20-7-8-23-33-22(32-15(3)36)11-35(23)34-20)9-17(14(2)31-13)24(37)30-10-18-19(26)5-4-6-21(18)38-12-25(27,28)29/h4-9,11H,10,12H2,1-3H3,(H,30,37)(H,32,36).
What are the key properties of ORIMICCIUFLHIF-UHFFFAOYSA-N?
ORIMICCIUFLHIF-UHFFFAOYSA-N has a molecular weight of 530.48 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ORIMICCIUFLHIF-UHFFFAOYSA-N is sourced from PubChem (CID 142580829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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