1-[4-[6-[1-(2-cyanoacetyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

C27H25F4N9O3 — CID 118620756

IUPAC1-[4-[6-[1-(2-cyanoacetyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESN#CCC(=O)N1CC(c2cc3cc(CCCCn4cc(C(=O)NCc5cc(OC(F)(F)F)ccc5F)nn4)nnc3[nH]2)C1
InChIInChI=1S/C27H25F4N9O3/c28-21-5-4-20(43-27(29,30)31)10-17(21)12-33-26(42)23-15-40(38-36-23)8-2-1-3-19-9-16-11-22(34-25(16)37-35-19)18-13-39(14-18)24(41)6-7-32/h4-5,9-11,15,18H,1-3,6,8,12-14H2,(H,33,42)(H,34,37)
InChIKeyUFMMSXOMTBIUMG-UHFFFAOYSA-N
MW599.55 g/mol
LogP3.38
Rot. Bonds11

About 1-[4-[6-[1-(2-cyanoacetyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

1-[4-[6-[1-(2-cyanoacetyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118620756) has the molecular formula C27H25F4N9O3 and a molecular weight of 599.55 g/mol. Its IUPAC name is 1-[4-[6-[1-(2-cyanoacetyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[6-[1-(2-cyanoacetyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
PubChem CID118620756
Molecular FormulaC27H25F4N9O3
Molecular Weight599.55 g/mol
Exact Mass599.20
IUPAC Name1-[4-[6-[1-(2-cyanoacetyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESN#CCC(=O)N1CC(c2cc3cc(CCCCn4cc(C(=O)NCc5cc(OC(F)(F)F)ccc5F)nn4)nnc3[nH]2)C1
InChIInChI=1S/C27H25F4N9O3/c28-21-5-4-20(43-27(29,30)31)10-17(21)12-33-26(42)23-15-40(38-36-23)8-2-1-3-19-9-16-11-22(34-25(16)37-35-19)18-13-39(14-18)24(41)6-7-32/h4-5,9-11,15,18H,1-3,6,8,12-14H2,(H,33,42)(H,34,37)
InChIKeyUFMMSXOMTBIUMG-UHFFFAOYSA-N
XLogP3.38
TPSA154.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.55
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-[6-[1-(2-cyanoacetyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[1-(2-cyanoacetyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-[6-[1-(2-cyanoacetyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 118620756) is 1-[4-[6-[1-(2-cyanoacetyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[6-[1-(2-cyanoacetyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-[6-[1-(2-cyanoacetyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is N#CCC(=O)N1CC(c2cc3cc(CCCCn4cc(C(=O)NCc5cc(OC(F)(F)F)ccc5F)nn4)nnc3[nH]2)C1.
What is the InChIKey of 1-[4-[6-[1-(2-cyanoacetyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is UFMMSXOMTBIUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N9O3/c28-21-5-4-20(43-27(29,30)31)10-17(21)12-33-26(42)23-15-40(38-36-23)8-2-1-3-19-9-16-11-22(34-25(16)37-35-19)18-13-39(14-18)24(41)6-7-32/h4-5,9-11,15,18H,1-3,6,8,12-14H2,(H,33,42)(H,34,37).
What are the key properties of 1-[4-[6-[1-(2-cyanoacetyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
1-[4-[6-[1-(2-cyanoacetyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 599.55 g/mol, XLogP of 3.38, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[1-(2-cyanoacetyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118620756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).