5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methyl]-2,6-dimethylpyridine-3-carboxamide

C27H27FN6O3 — CID 142580972

IUPAC5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methyl]-2,6-dimethylpyridine-3-carboxamide
SMILESCC(=O)Nc1cn2nc(-c3cc(C(=O)NCc4cc(OCC5CC5)ccc4F)c(C)nc3C)ccc2n1
InChIInChI=1S/C27H27FN6O3/c1-15-21(24-8-9-26-32-25(31-17(3)35)13-34(26)33-24)11-22(16(2)30-15)27(36)29-12-19-10-20(6-7-23(19)28)37-14-18-4-5-18/h6-11,13,18H,4-5,12,14H2,1-3H3,(H,29,36)(H,31,35)
InChIKeyUKUHQONJUQSDKK-UHFFFAOYSA-N
MW502.55 g/mol
LogP4.22
Rot. Bonds8

About 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methyl]-2,6-dimethylpyridine-3-carboxamide

5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methyl]-2,6-dimethylpyridine-3-carboxamide (PubChem CID 142580972) has the molecular formula C27H27FN6O3 and a molecular weight of 502.55 g/mol. Its IUPAC name is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methyl]-2,6-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methyl]-2,6-dimethylpyridine-3-carboxamide
PubChem CID142580972
Molecular FormulaC27H27FN6O3
Molecular Weight502.55 g/mol
Exact Mass502.21
IUPAC Name5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methyl]-2,6-dimethylpyridine-3-carboxamide
SMILESCC(=O)Nc1cn2nc(-c3cc(C(=O)NCc4cc(OCC5CC5)ccc4F)c(C)nc3C)ccc2n1
InChIInChI=1S/C27H27FN6O3/c1-15-21(24-8-9-26-32-25(31-17(3)35)13-34(26)33-24)11-22(16(2)30-15)27(36)29-12-19-10-20(6-7-23(19)28)37-14-18-4-5-18/h6-11,13,18H,4-5,12,14H2,1-3H3,(H,29,36)(H,31,35)
InChIKeyUKUHQONJUQSDKK-UHFFFAOYSA-N
XLogP4.22
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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HCAR2 agonist 1
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5-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N-(2-methoxyethyl)-4-N,1-dimethylpyrazole-4,5-dicarboxamide
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US9555022, Example 02.01
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N-[3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-3-fluorobenzamide
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N-cyclopropyl-4-[6-[difluoro-(4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
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N-Cyclopropyl-4-{6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-8-[(3, 3,3-trifluoropropyl)amino]imidazo[1, 2-b]pyridazin-3-yl}-2-methylbenzamide
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4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
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US10344025, Example 255
CID 118627264
US10774086, Example 24
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Frequently Asked Questions

What is the IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methyl]-2,6-dimethylpyridine-3-carboxamide?
The IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methyl]-2,6-dimethylpyridine-3-carboxamide (CID 142580972) is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methyl]-2,6-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methyl]-2,6-dimethylpyridine-3-carboxamide?
The canonical SMILES for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methyl]-2,6-dimethylpyridine-3-carboxamide is CC(=O)Nc1cn2nc(-c3cc(C(=O)NCc4cc(OCC5CC5)ccc4F)c(C)nc3C)ccc2n1.
What is the InChIKey of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methyl]-2,6-dimethylpyridine-3-carboxamide?
The InChIKey is UKUHQONJUQSDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3/c1-15-21(24-8-9-26-32-25(31-17(3)35)13-34(26)33-24)11-22(16(2)30-15)27(36)29-12-19-10-20(6-7-23(19)28)37-14-18-4-5-18/h6-11,13,18H,4-5,12,14H2,1-3H3,(H,29,36)(H,31,35).
What are the key properties of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methyl]-2,6-dimethylpyridine-3-carboxamide?
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methyl]-2,6-dimethylpyridine-3-carboxamide has a molecular weight of 502.55 g/mol, XLogP of 4.22, 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-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methyl]-2,6-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 142580972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).