N-[6-[1-[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide

C26H28N8O4S — CID 59233144

IUPACN-[6-[1-[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
SMILESCC(c1ccc2nc(NC(=O)C3CC3)cn2n1)c1nnc2ccc(-c3ccc(CNCCS(C)(=O)=O)o3)cn12
InChIInChI=1S/C26H28N8O4S/c1-16(20-7-10-23-28-22(15-34(23)32-20)29-26(35)17-3-4-17)25-31-30-24-9-5-18(14-33(24)25)21-8-6-19(38-21)13-27-11-12-39(2,36)37/h5-10,14-17,27H,3-4,11-13H2,1-2H3,(H,29,35)
InChIKeyNFUOUDSSEXYFNI-UHFFFAOYSA-N
MW548.63 g/mol
LogP2.67
Rot. Bonds10

About N-[6-[1-[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide

N-[6-[1-[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide (PubChem CID 59233144) has the molecular formula C26H28N8O4S and a molecular weight of 548.63 g/mol. Its IUPAC name is N-[6-[1-[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[1-[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
PubChem CID59233144
Molecular FormulaC26H28N8O4S
Molecular Weight548.63 g/mol
Exact Mass548.20
IUPAC NameN-[6-[1-[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
SMILESCC(c1ccc2nc(NC(=O)C3CC3)cn2n1)c1nnc2ccc(-c3ccc(CNCCS(C)(=O)=O)o3)cn12
InChIInChI=1S/C26H28N8O4S/c1-16(20-7-10-23-28-22(15-34(23)32-20)29-26(35)17-3-4-17)25-31-30-24-9-5-18(14-33(24)25)21-8-6-19(38-21)13-27-11-12-39(2,36)37/h5-10,14-17,27H,3-4,11-13H2,1-2H3,(H,29,35)
InChIKeyNFUOUDSSEXYFNI-UHFFFAOYSA-N
XLogP2.67
TPSA148.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.63
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[6-[1-[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]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-[1-[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[1-[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide (CID 59233144) is N-[6-[1-[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[1-[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[1-[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide is CC(c1ccc2nc(NC(=O)C3CC3)cn2n1)c1nnc2ccc(-c3ccc(CNCCS(C)(=O)=O)o3)cn12.
What is the InChIKey of N-[6-[1-[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?
The InChIKey is NFUOUDSSEXYFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O4S/c1-16(20-7-10-23-28-22(15-34(23)32-20)29-26(35)17-3-4-17)25-31-30-24-9-5-18(14-33(24)25)21-8-6-19(38-21)13-27-11-12-39(2,36)37/h5-10,14-17,27H,3-4,11-13H2,1-2H3,(H,29,35).
What are the key properties of N-[6-[1-[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?
N-[6-[1-[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide has a molecular weight of 548.63 g/mol, XLogP of 2.67, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[1-[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 59233144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).