N-[6-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]benzotriazol-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide

C25H26N8O4S — CID 59233050

IUPACN-[6-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]benzotriazol-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
SMILESCS(=O)(=O)CCNCc1ccc(-c2ccc3nnn(Cc4ccc5nc(NC(=O)C6CC6)cn5n4)c3c2)o1
InChIInChI=1S/C25H26N8O4S/c1-38(35,36)11-10-26-13-19-6-8-22(37-19)17-4-7-20-21(12-17)32(31-29-20)14-18-5-9-24-27-23(15-33(24)30-18)28-25(34)16-2-3-16/h4-9,12,15-16,26H,2-3,10-11,13-14H2,1H3,(H,28,34)
InChIKeyGRKVNRBBXQLMAU-UHFFFAOYSA-N
MW534.60 g/mol
LogP2.27
Rot. Bonds10

About N-[6-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]benzotriazol-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide

N-[6-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]benzotriazol-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide (PubChem CID 59233050) has the molecular formula C25H26N8O4S and a molecular weight of 534.60 g/mol. Its IUPAC name is N-[6-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]benzotriazol-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]benzotriazol-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
PubChem CID59233050
Molecular FormulaC25H26N8O4S
Molecular Weight534.60 g/mol
Exact Mass534.18
IUPAC NameN-[6-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]benzotriazol-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
SMILESCS(=O)(=O)CCNCc1ccc(-c2ccc3nnn(Cc4ccc5nc(NC(=O)C6CC6)cn5n4)c3c2)o1
InChIInChI=1S/C25H26N8O4S/c1-38(35,36)11-10-26-13-19-6-8-22(37-19)17-4-7-20-21(12-17)32(31-29-20)14-18-5-9-24-27-23(15-33(24)30-18)28-25(34)16-2-3-16/h4-9,12,15-16,26H,2-3,10-11,13-14H2,1H3,(H,28,34)
InChIKeyGRKVNRBBXQLMAU-UHFFFAOYSA-N
XLogP2.27
TPSA149.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[6-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]benzotriazol-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]benzotriazol-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]benzotriazol-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide (CID 59233050) is N-[6-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]benzotriazol-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]benzotriazol-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]benzotriazol-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide is CS(=O)(=O)CCNCc1ccc(-c2ccc3nnn(Cc4ccc5nc(NC(=O)C6CC6)cn5n4)c3c2)o1.
What is the InChIKey of N-[6-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]benzotriazol-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?
The InChIKey is GRKVNRBBXQLMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O4S/c1-38(35,36)11-10-26-13-19-6-8-22(37-19)17-4-7-20-21(12-17)32(31-29-20)14-18-5-9-24-27-23(15-33(24)30-18)28-25(34)16-2-3-16/h4-9,12,15-16,26H,2-3,10-11,13-14H2,1H3,(H,28,34).
What are the key properties of N-[6-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]benzotriazol-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?
N-[6-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]benzotriazol-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide has a molecular weight of 534.60 g/mol, XLogP of 2.27, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]benzotriazol-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 59233050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).