2-[1-[(1R,2R)-2-hydroxycyclohexyl]-5-imidazo[1,2-b]pyridazin-3-yl-1,2,4-triazol-3-yl]-N-methylacetamide

C17H21N7O2 — CID 146045389

IUPAC2-[1-[(1R,2R)-2-hydroxycyclohexyl]-5-imidazo[1,2-b]pyridazin-3-yl-1,2,4-triazol-3-yl]-N-methylacetamide
SMILESCNC(=O)Cc1nc(-c2cnc3cccnn23)n([C@@H]2CCCC[C@H]2O)n1
InChIInChI=1S/C17H21N7O2/c1-18-16(26)9-14-21-17(12-10-19-15-7-4-8-20-23(12)15)24(22-14)11-5-2-3-6-13(11)25/h4,7-8,10-11,13,25H,2-3,5-6,9H2,1H3,(H,18,26)/t11-,13-/m1/s1
InChIKeyHVVAKNPJKWRBHB-DGCLKSJQSA-N
MW355.40 g/mol
LogP0.75
Rot. Bonds4

About 2-[1-[(1R,2R)-2-hydroxycyclohexyl]-5-imidazo[1,2-b]pyridazin-3-yl-1,2,4-triazol-3-yl]-N-methylacetamide

2-[1-[(1R,2R)-2-hydroxycyclohexyl]-5-imidazo[1,2-b]pyridazin-3-yl-1,2,4-triazol-3-yl]-N-methylacetamide (PubChem CID 146045389) has the molecular formula C17H21N7O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-[1-[(1R,2R)-2-hydroxycyclohexyl]-5-imidazo[1,2-b]pyridazin-3-yl-1,2,4-triazol-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[1-[(1R,2R)-2-hydroxycyclohexyl]-5-imidazo[1,2-b]pyridazin-3-yl-1,2,4-triazol-3-yl]-N-methylacetamide
PubChem CID146045389
Molecular FormulaC17H21N7O2
Molecular Weight355.40 g/mol
Exact Mass355.18
IUPAC Name2-[1-[(1R,2R)-2-hydroxycyclohexyl]-5-imidazo[1,2-b]pyridazin-3-yl-1,2,4-triazol-3-yl]-N-methylacetamide
SMILESCNC(=O)Cc1nc(-c2cnc3cccnn23)n([C@@H]2CCCC[C@H]2O)n1
InChIInChI=1S/C17H21N7O2/c1-18-16(26)9-14-21-17(12-10-19-15-7-4-8-20-23(12)15)24(22-14)11-5-2-3-6-13(11)25/h4,7-8,10-11,13,25H,2-3,5-6,9H2,1H3,(H,18,26)/t11-,13-/m1/s1
InChIKeyHVVAKNPJKWRBHB-DGCLKSJQSA-N
XLogP0.75
TPSA110.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1R,2R)-2-hydroxycyclohexyl]-5-imidazo[1,2-b]pyridazin-3-yl-1,2,4-triazol-3-yl]-N-methylacetamide?
The IUPAC name of 2-[1-[(1R,2R)-2-hydroxycyclohexyl]-5-imidazo[1,2-b]pyridazin-3-yl-1,2,4-triazol-3-yl]-N-methylacetamide (CID 146045389) is 2-[1-[(1R,2R)-2-hydroxycyclohexyl]-5-imidazo[1,2-b]pyridazin-3-yl-1,2,4-triazol-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[1-[(1R,2R)-2-hydroxycyclohexyl]-5-imidazo[1,2-b]pyridazin-3-yl-1,2,4-triazol-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[1-[(1R,2R)-2-hydroxycyclohexyl]-5-imidazo[1,2-b]pyridazin-3-yl-1,2,4-triazol-3-yl]-N-methylacetamide is CNC(=O)Cc1nc(-c2cnc3cccnn23)n([C@@H]2CCCC[C@H]2O)n1.
What is the InChIKey of 2-[1-[(1R,2R)-2-hydroxycyclohexyl]-5-imidazo[1,2-b]pyridazin-3-yl-1,2,4-triazol-3-yl]-N-methylacetamide?
The InChIKey is HVVAKNPJKWRBHB-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H21N7O2/c1-18-16(26)9-14-21-17(12-10-19-15-7-4-8-20-23(12)15)24(22-14)11-5-2-3-6-13(11)25/h4,7-8,10-11,13,25H,2-3,5-6,9H2,1H3,(H,18,26)/t11-,13-/m1/s1.
What are the key properties of 2-[1-[(1R,2R)-2-hydroxycyclohexyl]-5-imidazo[1,2-b]pyridazin-3-yl-1,2,4-triazol-3-yl]-N-methylacetamide?
2-[1-[(1R,2R)-2-hydroxycyclohexyl]-5-imidazo[1,2-b]pyridazin-3-yl-1,2,4-triazol-3-yl]-N-methylacetamide has a molecular weight of 355.40 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1R,2R)-2-hydroxycyclohexyl]-5-imidazo[1,2-b]pyridazin-3-yl-1,2,4-triazol-3-yl]-N-methylacetamide is sourced from PubChem (CID 146045389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).