3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-4-methylbenzamide

C25H20F5N5O3 — CID 165437153

IUPAC3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-4-methylbenzamide
SMILESCC(=O)Nc1cn2nc(-c3c(C)ccc(C(=O)N[C@@H](C)c4cc(OC(F)(F)F)ccc4F)c3F)ccc2n1
InChIInChI=1S/C25H20F5N5O3/c1-12-4-6-16(24(37)31-13(2)17-10-15(5-7-18(17)26)38-25(28,29)30)23(27)22(12)19-8-9-21-33-20(32-14(3)36)11-35(21)34-19/h4-11,13H,1-3H3,(H,31,37)(H,32,36)/t13-/m0/s1
InChIKeyBOZGLZDKEAXMFW-ZDUSSCGKSA-N
MW533.46 g/mol
LogP5.33
Rot. Bonds6

About 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-4-methylbenzamide

3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-4-methylbenzamide (PubChem CID 165437153) has the molecular formula C25H20F5N5O3 and a molecular weight of 533.46 g/mol. Its IUPAC name is 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-4-methylbenzamide
PubChem CID165437153
Molecular FormulaC25H20F5N5O3
Molecular Weight533.46 g/mol
Exact Mass533.15
IUPAC Name3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-4-methylbenzamide
SMILESCC(=O)Nc1cn2nc(-c3c(C)ccc(C(=O)N[C@@H](C)c4cc(OC(F)(F)F)ccc4F)c3F)ccc2n1
InChIInChI=1S/C25H20F5N5O3/c1-12-4-6-16(24(37)31-13(2)17-10-15(5-7-18(17)26)38-25(28,29)30)23(27)22(12)19-8-9-21-33-20(32-14(3)36)11-35(21)34-19/h4-11,13H,1-3H3,(H,31,37)(H,32,36)/t13-/m0/s1
InChIKeyBOZGLZDKEAXMFW-ZDUSSCGKSA-N
XLogP5.33
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.46
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-4-methylbenzamide?
The IUPAC name of 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-4-methylbenzamide (CID 165437153) is 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-4-methylbenzamide.
What is the SMILES notation for 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-4-methylbenzamide?
The canonical SMILES for 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-4-methylbenzamide is CC(=O)Nc1cn2nc(-c3c(C)ccc(C(=O)N[C@@H](C)c4cc(OC(F)(F)F)ccc4F)c3F)ccc2n1.
What is the InChIKey of 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-4-methylbenzamide?
The InChIKey is BOZGLZDKEAXMFW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H20F5N5O3/c1-12-4-6-16(24(37)31-13(2)17-10-15(5-7-18(17)26)38-25(28,29)30)23(27)22(12)19-8-9-21-33-20(32-14(3)36)11-35(21)34-19/h4-11,13H,1-3H3,(H,31,37)(H,32,36)/t13-/m0/s1.
What are the key properties of 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-4-methylbenzamide?
3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-4-methylbenzamide has a molecular weight of 533.46 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-4-methylbenzamide is sourced from PubChem (CID 165437153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).