N-[6-[[6-[5-isocyano-6-(2-trimethylsilylethoxymethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide

C28H29N9O3SSi — CID 59233192

IUPACN-[6-[[6-[5-isocyano-6-(2-trimethylsilylethoxymethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
SMILES[C-]#[N+]c1cc(-c2ccc3nnc(Sc4ccc5nc(NC(=O)C6CC6)cn5n4)n3c2)cnc1OCOCC[Si](C)(C)C
InChIInChI=1S/C28H29N9O3SSi/c1-29-21-13-20(14-30-27(21)40-17-39-11-12-42(2,3)4)19-7-8-24-33-34-28(36(24)15-19)41-25-10-9-23-31-22(16-37(23)35-25)32-26(38)18-5-6-18/h7-10,13-16,18H,5-6,11-12,17H2,2-4H3,(H,32,38)
InChIKeyAKSGTEZKJYRWEU-UHFFFAOYSA-N
MW599.75 g/mol
LogP5.58
Rot. Bonds11

About N-[6-[[6-[5-isocyano-6-(2-trimethylsilylethoxymethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide

N-[6-[[6-[5-isocyano-6-(2-trimethylsilylethoxymethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide (PubChem CID 59233192) has the molecular formula C28H29N9O3SSi and a molecular weight of 599.75 g/mol. Its IUPAC name is N-[6-[[6-[5-isocyano-6-(2-trimethylsilylethoxymethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[[6-[5-isocyano-6-(2-trimethylsilylethoxymethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
PubChem CID59233192
Molecular FormulaC28H29N9O3SSi
Molecular Weight599.75 g/mol
Exact Mass599.19
IUPAC NameN-[6-[[6-[5-isocyano-6-(2-trimethylsilylethoxymethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
SMILES[C-]#[N+]c1cc(-c2ccc3nnc(Sc4ccc5nc(NC(=O)C6CC6)cn5n4)n3c2)cnc1OCOCC[Si](C)(C)C
InChIInChI=1S/C28H29N9O3SSi/c1-29-21-13-20(14-30-27(21)40-17-39-11-12-42(2,3)4)19-7-8-24-33-34-28(36(24)15-19)41-25-10-9-23-31-22(16-37(23)35-25)32-26(38)18-5-6-18/h7-10,13-16,18H,5-6,11-12,17H2,2-4H3,(H,32,38)
InChIKeyAKSGTEZKJYRWEU-UHFFFAOYSA-N
XLogP5.58
TPSA125.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500599.75
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[6-[[6-[5-isocyano-6-(2-trimethylsilylethoxymethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]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-isocyano-6-(2-trimethylsilylethoxymethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[[6-[5-isocyano-6-(2-trimethylsilylethoxymethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide (CID 59233192) is N-[6-[[6-[5-isocyano-6-(2-trimethylsilylethoxymethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[[6-[5-isocyano-6-(2-trimethylsilylethoxymethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[[6-[5-isocyano-6-(2-trimethylsilylethoxymethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide is [C-]#[N+]c1cc(-c2ccc3nnc(Sc4ccc5nc(NC(=O)C6CC6)cn5n4)n3c2)cnc1OCOCC[Si](C)(C)C.
What is the InChIKey of N-[6-[[6-[5-isocyano-6-(2-trimethylsilylethoxymethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?
The InChIKey is AKSGTEZKJYRWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9O3SSi/c1-29-21-13-20(14-30-27(21)40-17-39-11-12-42(2,3)4)19-7-8-24-33-34-28(36(24)15-19)41-25-10-9-23-31-22(16-37(23)35-25)32-26(38)18-5-6-18/h7-10,13-16,18H,5-6,11-12,17H2,2-4H3,(H,32,38).
What are the key properties of N-[6-[[6-[5-isocyano-6-(2-trimethylsilylethoxymethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?
N-[6-[[6-[5-isocyano-6-(2-trimethylsilylethoxymethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide has a molecular weight of 599.75 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[6-[5-isocyano-6-(2-trimethylsilylethoxymethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 59233192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).