N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide

C17H27N5O3 — CID 91640548

IUPACN-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
SMILESCC[C@@H](C)[C@@H](CO)NC(=O)CCc1nnc2ccc(OC(C)C)nn12
InChIInChI=1S/C17H27N5O3/c1-5-12(4)13(10-23)18-16(24)8-6-14-19-20-15-7-9-17(21-22(14)15)25-11(2)3/h7,9,11-13,23H,5-6,8,10H2,1-4H3,(H,18,24)/t12-,13-/m1/s1
InChIKeyLPZNHKMSPANFIH-CHWSQXEVSA-N
MW349.44 g/mol
LogP1.37
Rot. Bonds9

About N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide

N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide (PubChem CID 91640548) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
PubChem CID91640548
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC NameN-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
SMILESCC[C@@H](C)[C@@H](CO)NC(=O)CCc1nnc2ccc(OC(C)C)nn12
InChIInChI=1S/C17H27N5O3/c1-5-12(4)13(10-23)18-16(24)8-6-14-19-20-15-7-9-17(21-22(14)15)25-11(2)3/h7,9,11-13,23H,5-6,8,10H2,1-4H3,(H,18,24)/t12-,13-/m1/s1
InChIKeyLPZNHKMSPANFIH-CHWSQXEVSA-N
XLogP1.37
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide?
The IUPAC name of N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide (CID 91640548) is N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide.
What is the SMILES notation for N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide?
The canonical SMILES for N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide is CC[C@@H](C)[C@@H](CO)NC(=O)CCc1nnc2ccc(OC(C)C)nn12.
What is the InChIKey of N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide?
The InChIKey is LPZNHKMSPANFIH-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-5-12(4)13(10-23)18-16(24)8-6-14-19-20-15-7-9-17(21-22(14)15)25-11(2)3/h7,9,11-13,23H,5-6,8,10H2,1-4H3,(H,18,24)/t12-,13-/m1/s1.
What are the key properties of N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide?
N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide has a molecular weight of 349.44 g/mol, XLogP of 1.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide is sourced from PubChem (CID 91640548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).