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

C27H25F7N8O3 — CID 118620720

IUPACN-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(3,3,3-trifluoropropanoyl)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(C(=O)CC(F)(F)F)C4)[nH]c3nn2)nn1
InChIInChI=1S/C27H25F7N8O3/c28-20-5-4-19(45-27(32,33)34)8-16(20)11-35-25(44)22-14-42(40-38-22)6-2-1-3-18-7-15-9-21(36-24(15)39-37-18)17-12-41(13-17)23(43)10-26(29,30)31/h4-5,7-9,14,17H,1-3,6,10-13H2,(H,35,44)(H,36,39)
InChIKeyOUZGXAGHDLXUAK-UHFFFAOYSA-N
MW642.54 g/mol
LogP4.42
Rot. Bonds11

About N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(3,3,3-trifluoropropanoyl)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-(3,3,3-trifluoropropanoyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide (PubChem CID 118620720) has the molecular formula C27H25F7N8O3 and a molecular weight of 642.54 g/mol. Its IUPAC name is N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(3,3,3-trifluoropropanoyl)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-(3,3,3-trifluoropropanoyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide
PubChem CID118620720
Molecular FormulaC27H25F7N8O3
Molecular Weight642.54 g/mol
Exact Mass642.19
IUPAC NameN-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(3,3,3-trifluoropropanoyl)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(C(=O)CC(F)(F)F)C4)[nH]c3nn2)nn1
InChIInChI=1S/C27H25F7N8O3/c28-20-5-4-19(45-27(32,33)34)8-16(20)11-35-25(44)22-14-42(40-38-22)6-2-1-3-18-7-15-9-21(36-24(15)39-37-18)17-12-41(13-17)23(43)10-26(29,30)31/h4-5,7-9,14,17H,1-3,6,10-13H2,(H,35,44)(H,36,39)
InChIKeyOUZGXAGHDLXUAK-UHFFFAOYSA-N
XLogP4.42
TPSA130.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.54
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(3,3,3-trifluoropropanoyl)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-(3,3,3-trifluoropropanoyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide (CID 118620720) is N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(3,3,3-trifluoropropanoyl)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-(3,3,3-trifluoropropanoyl)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-(3,3,3-trifluoropropanoyl)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(C(=O)CC(F)(F)F)C4)[nH]c3nn2)nn1.
What is the InChIKey of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(3,3,3-trifluoropropanoyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The InChIKey is OUZGXAGHDLXUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F7N8O3/c28-20-5-4-19(45-27(32,33)34)8-16(20)11-35-25(44)22-14-42(40-38-22)6-2-1-3-18-7-15-9-21(36-24(15)39-37-18)17-12-41(13-17)23(43)10-26(29,30)31/h4-5,7-9,14,17H,1-3,6,10-13H2,(H,35,44)(H,36,39).
What are the key properties of N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(3,3,3-trifluoropropanoyl)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-(3,3,3-trifluoropropanoyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide has a molecular weight of 642.54 g/mol, XLogP of 4.42, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-[6-[1-(3,3,3-trifluoropropanoyl)azetidin-3-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118620720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).