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

C27H27FN6O3 — CID 155074344

IUPAC5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(2-cyclopentyloxy-6-fluorophenyl)methyl]-2-methylpyridine-3-carboxamide
SMILESCC(=O)Nc1cn2nc(-c3cnc(C)c(C(=O)NCc4c(F)cccc4OC4CCCC4)c3)ccc2n1
InChIInChI=1S/C27H27FN6O3/c1-16-20(27(36)30-14-21-22(28)8-5-9-24(21)37-19-6-3-4-7-19)12-18(13-29-16)23-10-11-26-32-25(31-17(2)35)15-34(26)33-23/h5,8-13,15,19H,3-4,6-7,14H2,1-2H3,(H,30,36)(H,31,35)
InChIKeyMFBROSZXZNFDDQ-UHFFFAOYSA-N
MW502.55 g/mol
LogP4.45
Rot. Bonds7

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

5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(2-cyclopentyloxy-6-fluorophenyl)methyl]-2-methylpyridine-3-carboxamide (PubChem CID 155074344) 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-[(2-cyclopentyloxy-6-fluorophenyl)methyl]-2-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(2-cyclopentyloxy-6-fluorophenyl)methyl]-2-methylpyridine-3-carboxamide
PubChem CID155074344
Molecular FormulaC27H27FN6O3
Molecular Weight502.55 g/mol
Exact Mass502.21
IUPAC Name5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(2-cyclopentyloxy-6-fluorophenyl)methyl]-2-methylpyridine-3-carboxamide
SMILESCC(=O)Nc1cn2nc(-c3cnc(C)c(C(=O)NCc4c(F)cccc4OC4CCCC4)c3)ccc2n1
InChIInChI=1S/C27H27FN6O3/c1-16-20(27(36)30-14-21-22(28)8-5-9-24(21)37-19-6-3-4-7-19)12-18(13-29-16)23-10-11-26-32-25(31-17(2)35)15-34(26)33-23/h5,8-13,15,19H,3-4,6-7,14H2,1-2H3,(H,30,36)(H,31,35)
InChIKeyMFBROSZXZNFDDQ-UHFFFAOYSA-N
XLogP4.45
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
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-cyclopentyloxy-6-fluorophenyl)methyl]-2-methylpyridine-3-carboxamide?
The IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(2-cyclopentyloxy-6-fluorophenyl)methyl]-2-methylpyridine-3-carboxamide (CID 155074344) is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(2-cyclopentyloxy-6-fluorophenyl)methyl]-2-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(2-cyclopentyloxy-6-fluorophenyl)methyl]-2-methylpyridine-3-carboxamide?
The canonical SMILES for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(2-cyclopentyloxy-6-fluorophenyl)methyl]-2-methylpyridine-3-carboxamide is CC(=O)Nc1cn2nc(-c3cnc(C)c(C(=O)NCc4c(F)cccc4OC4CCCC4)c3)ccc2n1.
What is the InChIKey of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(2-cyclopentyloxy-6-fluorophenyl)methyl]-2-methylpyridine-3-carboxamide?
The InChIKey is MFBROSZXZNFDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3/c1-16-20(27(36)30-14-21-22(28)8-5-9-24(21)37-19-6-3-4-7-19)12-18(13-29-16)23-10-11-26-32-25(31-17(2)35)15-34(26)33-23/h5,8-13,15,19H,3-4,6-7,14H2,1-2H3,(H,30,36)(H,31,35).
What are the key properties of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(2-cyclopentyloxy-6-fluorophenyl)methyl]-2-methylpyridine-3-carboxamide?
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(2-cyclopentyloxy-6-fluorophenyl)methyl]-2-methylpyridine-3-carboxamide has a molecular weight of 502.55 g/mol, XLogP of 4.45, 7 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-cyclopentyloxy-6-fluorophenyl)methyl]-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 155074344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).