5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-4-fluoro-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]benzamide

C24H17ClF5N5O3 — CID 155091317

IUPAC5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-4-fluoro-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]benzamide
SMILESCC(=O)Nc1cn2nc(-c3cc(C(=O)N[C@H](C)c4cc(OC(F)(F)F)ccc4F)c(Cl)cc3F)ccc2n1
InChIInChI=1S/C24H17ClF5N5O3/c1-11(14-7-13(3-4-18(14)26)38-24(28,29)30)31-23(37)15-8-16(19(27)9-17(15)25)20-5-6-22-33-21(32-12(2)36)10-35(22)34-20/h3-11H,1-2H3,(H,31,37)(H,32,36)/t11-/m1/s1
InChIKeyMQMGMZMPNCUPDQ-LLVKDONJSA-N
MW553.88 g/mol
LogP5.68
Rot. Bonds6

About 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-4-fluoro-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]benzamide

5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-4-fluoro-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]benzamide (PubChem CID 155091317) has the molecular formula C24H17ClF5N5O3 and a molecular weight of 553.88 g/mol. Its IUPAC name is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-4-fluoro-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-4-fluoro-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]benzamide
PubChem CID155091317
Molecular FormulaC24H17ClF5N5O3
Molecular Weight553.88 g/mol
Exact Mass553.09
IUPAC Name5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-4-fluoro-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]benzamide
SMILESCC(=O)Nc1cn2nc(-c3cc(C(=O)N[C@H](C)c4cc(OC(F)(F)F)ccc4F)c(Cl)cc3F)ccc2n1
InChIInChI=1S/C24H17ClF5N5O3/c1-11(14-7-13(3-4-18(14)26)38-24(28,29)30)31-23(37)15-8-16(19(27)9-17(15)25)20-5-6-22-33-21(32-12(2)36)10-35(22)34-20/h3-11H,1-2H3,(H,31,37)(H,32,36)/t11-/m1/s1
InChIKeyMQMGMZMPNCUPDQ-LLVKDONJSA-N
XLogP5.68
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.88
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-4-fluoro-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]benzamide?
The IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-4-fluoro-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]benzamide (CID 155091317) is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-4-fluoro-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]benzamide.
What is the SMILES notation for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-4-fluoro-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]benzamide?
The canonical SMILES for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-4-fluoro-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]benzamide is CC(=O)Nc1cn2nc(-c3cc(C(=O)N[C@H](C)c4cc(OC(F)(F)F)ccc4F)c(Cl)cc3F)ccc2n1.
What is the InChIKey of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-4-fluoro-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]benzamide?
The InChIKey is MQMGMZMPNCUPDQ-LLVKDONJSA-N. The full InChI is InChI=1S/C24H17ClF5N5O3/c1-11(14-7-13(3-4-18(14)26)38-24(28,29)30)31-23(37)15-8-16(19(27)9-17(15)25)20-5-6-22-33-21(32-12(2)36)10-35(22)34-20/h3-11H,1-2H3,(H,31,37)(H,32,36)/t11-/m1/s1.
What are the key properties of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-4-fluoro-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]benzamide?
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-4-fluoro-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]benzamide has a molecular weight of 553.88 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-4-fluoro-N-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]benzamide is sourced from PubChem (CID 155091317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).