5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]methyl]-2-methylbenzamide

C28H26F2N6O4 — CID 155074107

IUPAC5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]methyl]-2-methylbenzamide
SMILESCC(=O)Nc1cn2nc(-c3ccc(C)c(C(=O)NCc4cc(F)cc(F)c4C(=O)N4CC[C@H](O)C4)c3)ccc2n1
InChIInChI=1S/C28H26F2N6O4/c1-15-3-4-17(23-5-6-25-33-24(32-16(2)37)14-36(25)34-23)10-21(15)27(39)31-12-18-9-19(29)11-22(30)26(18)28(40)35-8-7-20(38)13-35/h3-6,9-11,14,20,38H,7-8,12-13H2,1-2H3,(H,31,39)(H,32,37)/t20-/m0/s1
InChIKeyZVDDIYJPTGNJAO-FQEVSTJZSA-N
MW548.55 g/mol
LogP3.08
Rot. Bonds6

About 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]methyl]-2-methylbenzamide

5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]methyl]-2-methylbenzamide (PubChem CID 155074107) has the molecular formula C28H26F2N6O4 and a molecular weight of 548.55 g/mol. Its IUPAC name is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]methyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]methyl]-2-methylbenzamide
PubChem CID155074107
Molecular FormulaC28H26F2N6O4
Molecular Weight548.55 g/mol
Exact Mass548.20
IUPAC Name5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]methyl]-2-methylbenzamide
SMILESCC(=O)Nc1cn2nc(-c3ccc(C)c(C(=O)NCc4cc(F)cc(F)c4C(=O)N4CC[C@H](O)C4)c3)ccc2n1
InChIInChI=1S/C28H26F2N6O4/c1-15-3-4-17(23-5-6-25-33-24(32-16(2)37)14-36(25)34-23)10-21(15)27(39)31-12-18-9-19(29)11-22(30)26(18)28(40)35-8-7-20(38)13-35/h3-6,9-11,14,20,38H,7-8,12-13H2,1-2H3,(H,31,39)(H,32,37)/t20-/m0/s1
InChIKeyZVDDIYJPTGNJAO-FQEVSTJZSA-N
XLogP3.08
TPSA128.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.55
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]methyl]-2-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]methyl]-2-methylbenzamide?
The IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]methyl]-2-methylbenzamide (CID 155074107) is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]methyl]-2-methylbenzamide.
What is the SMILES notation for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]methyl]-2-methylbenzamide?
The canonical SMILES for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]methyl]-2-methylbenzamide is CC(=O)Nc1cn2nc(-c3ccc(C)c(C(=O)NCc4cc(F)cc(F)c4C(=O)N4CC[C@H](O)C4)c3)ccc2n1.
What is the InChIKey of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]methyl]-2-methylbenzamide?
The InChIKey is ZVDDIYJPTGNJAO-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H26F2N6O4/c1-15-3-4-17(23-5-6-25-33-24(32-16(2)37)14-36(25)34-23)10-21(15)27(39)31-12-18-9-19(29)11-22(30)26(18)28(40)35-8-7-20(38)13-35/h3-6,9-11,14,20,38H,7-8,12-13H2,1-2H3,(H,31,39)(H,32,37)/t20-/m0/s1.
What are the key properties of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]methyl]-2-methylbenzamide?
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]methyl]-2-methylbenzamide has a molecular weight of 548.55 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3,5-difluoro-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]methyl]-2-methylbenzamide is sourced from PubChem (CID 155074107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).