[(2S,3S)-3-[[3-hydroxy-1-[2-[[6-(1H-pyrazol-4-yl)pyridazin-3-yl]methyl]-1,3-oxazole-4-carbonyl]azetidin-3-yl]methoxy]-2-methylazetidin-1-yl]-[2-[[6-(triazol-2-yl)pyridazin-3-yl]methyl]-1,3-oxazol-4-yl]methanone

C31H29N13O6 — CID 176989319

IUPAC[(2S,3S)-3-[[3-hydroxy-1-[2-[[6-(1H-pyrazol-4-yl)pyridazin-3-yl]methyl]-1,3-oxazole-4-carbonyl]azetidin-3-yl]methoxy]-2-methylazetidin-1-yl]-[2-[[6-(triazol-2-yl)pyridazin-3-yl]methyl]-1,3-oxazol-4-yl]methanone
SMILESC[C@H]1[C@@H](OCC2(O)CN(C(=O)c3coc(Cc4ccc(-c5cn[nH]c5)nn4)n3)C2)CN1C(=O)c1coc(Cc2ccc(-n3nccn3)nn2)n1
InChIInChI=1S/C31H29N13O6/c1-18-25(12-43(18)30(46)24-14-49-28(37-24)9-21-3-5-26(41-39-21)44-34-6-7-35-44)50-17-31(47)15-42(16-31)29(45)23-13-48-27(36-23)8-20-2-4-22(40-38-20)19-10-32-33-11-19/h2-7,10-11,13-14,18,25,47H,8-9,12,15-17H2,1H3,(H,32,33)/t18-,25-/m0/s1
InChIKeySNFPBJOHYZPONS-BVZFJXPGSA-N
MW679.66 g/mol
LogP0.51
Rot. Bonds11

About [(2S,3S)-3-[[3-hydroxy-1-[2-[[6-(1H-pyrazol-4-yl)pyridazin-3-yl]methyl]-1,3-oxazole-4-carbonyl]azetidin-3-yl]methoxy]-2-methylazetidin-1-yl]-[2-[[6-(triazol-2-yl)pyridazin-3-yl]methyl]-1,3-oxazol-4-yl]methanone

[(2S,3S)-3-[[3-hydroxy-1-[2-[[6-(1H-pyrazol-4-yl)pyridazin-3-yl]methyl]-1,3-oxazole-4-carbonyl]azetidin-3-yl]methoxy]-2-methylazetidin-1-yl]-[2-[[6-(triazol-2-yl)pyridazin-3-yl]methyl]-1,3-oxazol-4-yl]methanone (PubChem CID 176989319) has the molecular formula C31H29N13O6 and a molecular weight of 679.66 g/mol. Its IUPAC name is [(2S,3S)-3-[[3-hydroxy-1-[2-[[6-(1H-pyrazol-4-yl)pyridazin-3-yl]methyl]-1,3-oxazole-4-carbonyl]azetidin-3-yl]methoxy]-2-methylazetidin-1-yl]-[2-[[6-(triazol-2-yl)pyridazin-3-yl]methyl]-1,3-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S,3S)-3-[[3-hydroxy-1-[2-[[6-(1H-pyrazol-4-yl)pyridazin-3-yl]methyl]-1,3-oxazole-4-carbonyl]azetidin-3-yl]methoxy]-2-methylazetidin-1-yl]-[2-[[6-(triazol-2-yl)pyridazin-3-yl]methyl]-1,3-oxazol-4-yl]methanone
PubChem CID176989319
Molecular FormulaC31H29N13O6
Molecular Weight679.66 g/mol
Exact Mass679.24
IUPAC Name[(2S,3S)-3-[[3-hydroxy-1-[2-[[6-(1H-pyrazol-4-yl)pyridazin-3-yl]methyl]-1,3-oxazole-4-carbonyl]azetidin-3-yl]methoxy]-2-methylazetidin-1-yl]-[2-[[6-(triazol-2-yl)pyridazin-3-yl]methyl]-1,3-oxazol-4-yl]methanone
SMILESC[C@H]1[C@@H](OCC2(O)CN(C(=O)c3coc(Cc4ccc(-c5cn[nH]c5)nn4)n3)C2)CN1C(=O)c1coc(Cc2ccc(-n3nccn3)nn2)n1
InChIInChI=1S/C31H29N13O6/c1-18-25(12-43(18)30(46)24-14-49-28(37-24)9-21-3-5-26(41-39-21)44-34-6-7-35-44)50-17-31(47)15-42(16-31)29(45)23-13-48-27(36-23)8-20-2-4-22(40-38-20)19-10-32-33-11-19/h2-7,10-11,13-14,18,25,47H,8-9,12,15-17H2,1H3,(H,32,33)/t18-,25-/m0/s1
InChIKeySNFPBJOHYZPONS-BVZFJXPGSA-N
XLogP0.51
TPSA233.09 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.66
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze [(2S,3S)-3-[[3-hydroxy-1-[2-[[6-(1H-pyrazol-4-yl)pyridazin-3-yl]methyl]-1,3-oxazole-4-carbonyl]azetidin-3-yl]methoxy]-2-methylazetidin-1-yl]-[2-[[6-(triazol-2-yl)pyridazin-3-yl]methyl]-1,3-oxazol-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[[3-hydroxy-1-[2-[[6-(1H-pyrazol-4-yl)pyridazin-3-yl]methyl]-1,3-oxazole-4-carbonyl]azetidin-3-yl]methoxy]-2-methylazetidin-1-yl]-[2-[[6-(triazol-2-yl)pyridazin-3-yl]methyl]-1,3-oxazol-4-yl]methanone?
The IUPAC name of [(2S,3S)-3-[[3-hydroxy-1-[2-[[6-(1H-pyrazol-4-yl)pyridazin-3-yl]methyl]-1,3-oxazole-4-carbonyl]azetidin-3-yl]methoxy]-2-methylazetidin-1-yl]-[2-[[6-(triazol-2-yl)pyridazin-3-yl]methyl]-1,3-oxazol-4-yl]methanone (CID 176989319) is [(2S,3S)-3-[[3-hydroxy-1-[2-[[6-(1H-pyrazol-4-yl)pyridazin-3-yl]methyl]-1,3-oxazole-4-carbonyl]azetidin-3-yl]methoxy]-2-methylazetidin-1-yl]-[2-[[6-(triazol-2-yl)pyridazin-3-yl]methyl]-1,3-oxazol-4-yl]methanone.
What is the SMILES notation for [(2S,3S)-3-[[3-hydroxy-1-[2-[[6-(1H-pyrazol-4-yl)pyridazin-3-yl]methyl]-1,3-oxazole-4-carbonyl]azetidin-3-yl]methoxy]-2-methylazetidin-1-yl]-[2-[[6-(triazol-2-yl)pyridazin-3-yl]methyl]-1,3-oxazol-4-yl]methanone?
The canonical SMILES for [(2S,3S)-3-[[3-hydroxy-1-[2-[[6-(1H-pyrazol-4-yl)pyridazin-3-yl]methyl]-1,3-oxazole-4-carbonyl]azetidin-3-yl]methoxy]-2-methylazetidin-1-yl]-[2-[[6-(triazol-2-yl)pyridazin-3-yl]methyl]-1,3-oxazol-4-yl]methanone is C[C@H]1[C@@H](OCC2(O)CN(C(=O)c3coc(Cc4ccc(-c5cn[nH]c5)nn4)n3)C2)CN1C(=O)c1coc(Cc2ccc(-n3nccn3)nn2)n1.
What is the InChIKey of [(2S,3S)-3-[[3-hydroxy-1-[2-[[6-(1H-pyrazol-4-yl)pyridazin-3-yl]methyl]-1,3-oxazole-4-carbonyl]azetidin-3-yl]methoxy]-2-methylazetidin-1-yl]-[2-[[6-(triazol-2-yl)pyridazin-3-yl]methyl]-1,3-oxazol-4-yl]methanone?
The InChIKey is SNFPBJOHYZPONS-BVZFJXPGSA-N. The full InChI is InChI=1S/C31H29N13O6/c1-18-25(12-43(18)30(46)24-14-49-28(37-24)9-21-3-5-26(41-39-21)44-34-6-7-35-44)50-17-31(47)15-42(16-31)29(45)23-13-48-27(36-23)8-20-2-4-22(40-38-20)19-10-32-33-11-19/h2-7,10-11,13-14,18,25,47H,8-9,12,15-17H2,1H3,(H,32,33)/t18-,25-/m0/s1.
What are the key properties of [(2S,3S)-3-[[3-hydroxy-1-[2-[[6-(1H-pyrazol-4-yl)pyridazin-3-yl]methyl]-1,3-oxazole-4-carbonyl]azetidin-3-yl]methoxy]-2-methylazetidin-1-yl]-[2-[[6-(triazol-2-yl)pyridazin-3-yl]methyl]-1,3-oxazol-4-yl]methanone?
[(2S,3S)-3-[[3-hydroxy-1-[2-[[6-(1H-pyrazol-4-yl)pyridazin-3-yl]methyl]-1,3-oxazole-4-carbonyl]azetidin-3-yl]methoxy]-2-methylazetidin-1-yl]-[2-[[6-(triazol-2-yl)pyridazin-3-yl]methyl]-1,3-oxazol-4-yl]methanone has a molecular weight of 679.66 g/mol, XLogP of 0.51, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[[3-hydroxy-1-[2-[[6-(1H-pyrazol-4-yl)pyridazin-3-yl]methyl]-1,3-oxazole-4-carbonyl]azetidin-3-yl]methoxy]-2-methylazetidin-1-yl]-[2-[[6-(triazol-2-yl)pyridazin-3-yl]methyl]-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 176989319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).