5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopentylmethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide

C28H30N6O4 — CID 155074134

IUPAC5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopentylmethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2ccc3nc(NC(C)=O)cn3n2)cc1C(=O)NCc1ccccc1OCC1CCCC1
InChIInChI=1S/C28H30N6O4/c1-18(35)31-25-16-34-26(32-25)12-11-23(33-34)21-13-22(28(37-2)30-15-21)27(36)29-14-20-9-5-6-10-24(20)38-17-19-7-3-4-8-19/h5-6,9-13,15-16,19H,3-4,7-8,14,17H2,1-2H3,(H,29,36)(H,31,35)
InChIKeyLCXYVRSATMMMFR-UHFFFAOYSA-N
MW514.59 g/mol
LogP4.26
Rot. Bonds9

About 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopentylmethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide

5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopentylmethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide (PubChem CID 155074134) has the molecular formula C28H30N6O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopentylmethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopentylmethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide
PubChem CID155074134
Molecular FormulaC28H30N6O4
Molecular Weight514.59 g/mol
Exact Mass514.23
IUPAC Name5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopentylmethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2ccc3nc(NC(C)=O)cn3n2)cc1C(=O)NCc1ccccc1OCC1CCCC1
InChIInChI=1S/C28H30N6O4/c1-18(35)31-25-16-34-26(32-25)12-11-23(33-34)21-13-22(28(37-2)30-15-21)27(36)29-14-20-9-5-6-10-24(20)38-17-19-7-3-4-8-19/h5-6,9-13,15-16,19H,3-4,7-8,14,17H2,1-2H3,(H,29,36)(H,31,35)
InChIKeyLCXYVRSATMMMFR-UHFFFAOYSA-N
XLogP4.26
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopentylmethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide?
The IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopentylmethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide (CID 155074134) is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopentylmethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopentylmethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide?
The canonical SMILES for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopentylmethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide is COc1ncc(-c2ccc3nc(NC(C)=O)cn3n2)cc1C(=O)NCc1ccccc1OCC1CCCC1.
What is the InChIKey of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopentylmethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide?
The InChIKey is LCXYVRSATMMMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4/c1-18(35)31-25-16-34-26(32-25)12-11-23(33-34)21-13-22(28(37-2)30-15-21)27(36)29-14-20-9-5-6-10-24(20)38-17-19-7-3-4-8-19/h5-6,9-13,15-16,19H,3-4,7-8,14,17H2,1-2H3,(H,29,36)(H,31,35).
What are the key properties of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopentylmethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide?
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopentylmethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide has a molecular weight of 514.59 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopentylmethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 155074134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).