2-methoxyethyl 3-[3-[4-[4-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]propanoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate

C29H31F4N7O5 — CID 146765426

IUPAC2-methoxyethyl 3-[3-[4-[4-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]propanoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate
SMILESCOCCOC(=O)N1CC(c2cc3cc(CCCCn4cc(C(=O)CCc5cc(OC(F)(F)F)ccc5F)nn4)nnc3[nH]2)C1
InChIInChI=1S/C29H31F4N7O5/c1-43-10-11-44-28(42)39-15-20(16-39)24-14-19-12-21(35-37-27(19)34-24)4-2-3-9-40-17-25(36-38-40)26(41)8-5-18-13-22(6-7-23(18)30)45-29(31,32)33/h6-7,12-14,17,20H,2-5,8-11,15-16H2,1H3,(H,34,37)
InChIKeyRQNGRIQXUVDKRB-UHFFFAOYSA-N
MW633.60 g/mol
LogP4.61
Rot. Bonds14

About 2-methoxyethyl 3-[3-[4-[4-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]propanoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate

2-methoxyethyl 3-[3-[4-[4-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]propanoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate (PubChem CID 146765426) has the molecular formula C29H31F4N7O5 and a molecular weight of 633.60 g/mol. Its IUPAC name is 2-methoxyethyl 3-[3-[4-[4-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]propanoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 3-[3-[4-[4-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]propanoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate
PubChem CID146765426
Molecular FormulaC29H31F4N7O5
Molecular Weight633.60 g/mol
Exact Mass633.23
IUPAC Name2-methoxyethyl 3-[3-[4-[4-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]propanoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate
SMILESCOCCOC(=O)N1CC(c2cc3cc(CCCCn4cc(C(=O)CCc5cc(OC(F)(F)F)ccc5F)nn4)nnc3[nH]2)C1
InChIInChI=1S/C29H31F4N7O5/c1-43-10-11-44-28(42)39-15-20(16-39)24-14-19-12-21(35-37-27(19)34-24)4-2-3-9-40-17-25(36-38-40)26(41)8-5-18-13-22(6-7-23(18)30)45-29(31,32)33/h6-7,12-14,17,20H,2-5,8-11,15-16H2,1H3,(H,34,37)
InChIKeyRQNGRIQXUVDKRB-UHFFFAOYSA-N
XLogP4.61
TPSA137.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.60
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 3-[3-[4-[4-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]propanoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-[3-[4-[4-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]propanoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate?
The IUPAC name of 2-methoxyethyl 3-[3-[4-[4-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]propanoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate (CID 146765426) is 2-methoxyethyl 3-[3-[4-[4-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]propanoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate.
What is the SMILES notation for 2-methoxyethyl 3-[3-[4-[4-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]propanoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate?
The canonical SMILES for 2-methoxyethyl 3-[3-[4-[4-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]propanoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate is COCCOC(=O)N1CC(c2cc3cc(CCCCn4cc(C(=O)CCc5cc(OC(F)(F)F)ccc5F)nn4)nnc3[nH]2)C1.
What is the InChIKey of 2-methoxyethyl 3-[3-[4-[4-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]propanoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate?
The InChIKey is RQNGRIQXUVDKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N7O5/c1-43-10-11-44-28(42)39-15-20(16-39)24-14-19-12-21(35-37-27(19)34-24)4-2-3-9-40-17-25(36-38-40)26(41)8-5-18-13-22(6-7-23(18)30)45-29(31,32)33/h6-7,12-14,17,20H,2-5,8-11,15-16H2,1H3,(H,34,37).
What are the key properties of 2-methoxyethyl 3-[3-[4-[4-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]propanoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate?
2-methoxyethyl 3-[3-[4-[4-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]propanoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate has a molecular weight of 633.60 g/mol, XLogP of 4.61, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-[3-[4-[4-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]propanoyl]triazol-1-yl]butyl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidine-1-carboxylate is sourced from PubChem (CID 146765426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).