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

C25H23F7N8O4S — CID 118620717

IUPACN-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(trifluoromethylsulfonyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide
SMILESO=C(NCc1cc(OC(F)(F)F)ccc1F)c1cn(CCCCc2cc3cc(C4CN(S(=O)(=O)C(F)(F)F)C4)[nH]c3nn2)nn1
InChIInChI=1S/C25H23F7N8O4S/c26-19-5-4-18(44-24(27,28)29)8-15(19)10-33-23(41)21-13-39(38-36-21)6-2-1-3-17-7-14-9-20(34-22(14)37-35-17)16-11-40(12-16)45(42,43)25(30,31)32/h4-5,7-9,13,16H,1-3,6,10-12H2,(H,33,41)(H,34,37)
InChIKeyXVNARCUOAAWKEH-UHFFFAOYSA-N
MW664.56 g/mol
LogP3.79
Rot. Bonds11

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

N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(trifluoromethylsulfonyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide (PubChem CID 118620717) has the molecular formula C25H23F7N8O4S and a molecular weight of 664.56 g/mol. Its IUPAC name is N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(trifluoromethylsulfonyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(trifluoromethylsulfonyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide
PubChem CID118620717
Molecular FormulaC25H23F7N8O4S
Molecular Weight664.56 g/mol
Exact Mass664.15
IUPAC NameN-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(trifluoromethylsulfonyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide
SMILESO=C(NCc1cc(OC(F)(F)F)ccc1F)c1cn(CCCCc2cc3cc(C4CN(S(=O)(=O)C(F)(F)F)C4)[nH]c3nn2)nn1
InChIInChI=1S/C25H23F7N8O4S/c26-19-5-4-18(44-24(27,28)29)8-15(19)10-33-23(41)21-13-39(38-36-21)6-2-1-3-17-7-14-9-20(34-22(14)37-35-17)16-11-40(12-16)45(42,43)25(30,31)32/h4-5,7-9,13,16H,1-3,6,10-12H2,(H,33,41)(H,34,37)
InChIKeyXVNARCUOAAWKEH-UHFFFAOYSA-N
XLogP3.79
TPSA147.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.56
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 156152142
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CID 118494411
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CID 156152120
CID 156152120
CID 156152011
CID 156152011
CID 3678798
CID 3678798
CID 168825086
CID 168825086
CID 71279707
CID 71279707
CID 71285580
CID 71285580
CID 71285853
CID 71285853
CID 71290396
CID 71290396
CID 78049718
CID 78049718
CID 89527251
CID 89527251

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(trifluoromethylsulfonyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(trifluoromethylsulfonyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide (CID 118620717) is N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(trifluoromethylsulfonyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(trifluoromethylsulfonyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(trifluoromethylsulfonyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide is O=C(NCc1cc(OC(F)(F)F)ccc1F)c1cn(CCCCc2cc3cc(C4CN(S(=O)(=O)C(F)(F)F)C4)[nH]c3nn2)nn1.
What is the InChIKey of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(trifluoromethylsulfonyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The InChIKey is XVNARCUOAAWKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F7N8O4S/c26-19-5-4-18(44-24(27,28)29)8-15(19)10-33-23(41)21-13-39(38-36-21)6-2-1-3-17-7-14-9-20(34-22(14)37-35-17)16-11-40(12-16)45(42,43)25(30,31)32/h4-5,7-9,13,16H,1-3,6,10-12H2,(H,33,41)(H,34,37).
What are the key properties of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(trifluoromethylsulfonyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide?
N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(trifluoromethylsulfonyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide has a molecular weight of 664.56 g/mol, XLogP of 3.79, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(trifluoromethylsulfonyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118620717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).