5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclobutylmethoxy)-3,5-difluorophenyl]methyl]-2-methylpyridine-3-carboxamide

C27H26F2N6O3 — CID 155074123

IUPAC5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclobutylmethoxy)-3,5-difluorophenyl]methyl]-2-methylpyridine-3-carboxamide
SMILESCC(=O)Nc1cn2nc(-c3cnc(C)c(C(=O)NCc4cc(F)cc(F)c4OCC4CCC4)c3)ccc2n1
InChIInChI=1S/C27H26F2N6O3/c1-15-21(9-18(11-30-15)23-6-7-25-33-24(32-16(2)36)13-35(25)34-23)27(37)31-12-19-8-20(28)10-22(29)26(19)38-14-17-4-3-5-17/h6-11,13,17H,3-5,12,14H2,1-2H3,(H,31,37)(H,32,36)
InChIKeyTWNOCTRIUBPYCP-UHFFFAOYSA-N
MW520.54 g/mol
LogP4.45
Rot. Bonds8

About 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclobutylmethoxy)-3,5-difluorophenyl]methyl]-2-methylpyridine-3-carboxamide

5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclobutylmethoxy)-3,5-difluorophenyl]methyl]-2-methylpyridine-3-carboxamide (PubChem CID 155074123) has the molecular formula C27H26F2N6O3 and a molecular weight of 520.54 g/mol. Its IUPAC name is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclobutylmethoxy)-3,5-difluorophenyl]methyl]-2-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclobutylmethoxy)-3,5-difluorophenyl]methyl]-2-methylpyridine-3-carboxamide
PubChem CID155074123
Molecular FormulaC27H26F2N6O3
Molecular Weight520.54 g/mol
Exact Mass520.20
IUPAC Name5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclobutylmethoxy)-3,5-difluorophenyl]methyl]-2-methylpyridine-3-carboxamide
SMILESCC(=O)Nc1cn2nc(-c3cnc(C)c(C(=O)NCc4cc(F)cc(F)c4OCC4CCC4)c3)ccc2n1
InChIInChI=1S/C27H26F2N6O3/c1-15-21(9-18(11-30-15)23-6-7-25-33-24(32-16(2)36)13-35(25)34-23)27(37)31-12-19-8-20(28)10-22(29)26(19)38-14-17-4-3-5-17/h6-11,13,17H,3-5,12,14H2,1-2H3,(H,31,37)(H,32,36)
InChIKeyTWNOCTRIUBPYCP-UHFFFAOYSA-N
XLogP4.45
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclobutylmethoxy)-3,5-difluorophenyl]methyl]-2-methylpyridine-3-carboxamide?
The IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclobutylmethoxy)-3,5-difluorophenyl]methyl]-2-methylpyridine-3-carboxamide (CID 155074123) is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclobutylmethoxy)-3,5-difluorophenyl]methyl]-2-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclobutylmethoxy)-3,5-difluorophenyl]methyl]-2-methylpyridine-3-carboxamide?
The canonical SMILES for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclobutylmethoxy)-3,5-difluorophenyl]methyl]-2-methylpyridine-3-carboxamide is CC(=O)Nc1cn2nc(-c3cnc(C)c(C(=O)NCc4cc(F)cc(F)c4OCC4CCC4)c3)ccc2n1.
What is the InChIKey of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclobutylmethoxy)-3,5-difluorophenyl]methyl]-2-methylpyridine-3-carboxamide?
The InChIKey is TWNOCTRIUBPYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O3/c1-15-21(9-18(11-30-15)23-6-7-25-33-24(32-16(2)36)13-35(25)34-23)27(37)31-12-19-8-20(28)10-22(29)26(19)38-14-17-4-3-5-17/h6-11,13,17H,3-5,12,14H2,1-2H3,(H,31,37)(H,32,36).
What are the key properties of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclobutylmethoxy)-3,5-difluorophenyl]methyl]-2-methylpyridine-3-carboxamide?
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclobutylmethoxy)-3,5-difluorophenyl]methyl]-2-methylpyridine-3-carboxamide has a molecular weight of 520.54 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 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-[[2-(cyclobutylmethoxy)-3,5-difluorophenyl]methyl]-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 155074123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).