1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide

C23H25F3N8O3 — CID 118627258

IUPAC1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cncc(OC4CC(F)(F)C4)c3)nn2)nn1
InChIInChI=1S/C23H25F3N8O3/c1-27-22(36)19-13-34(33-31-19)12-15(24)2-3-16-4-5-20(32-30-16)29-21(35)7-14-6-17(11-28-10-14)37-18-8-23(25,26)9-18/h4-6,10-11,13,15,18H,2-3,7-9,12H2,1H3,(H,27,36)(H,29,32,35)
InChIKeyXCTMFYCRFDMTGK-UHFFFAOYSA-N
MW518.50 g/mol
LogP2.15
Rot. Bonds11

About 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide

1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide (PubChem CID 118627258) has the molecular formula C23H25F3N8O3 and a molecular weight of 518.50 g/mol. Its IUPAC name is 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
PubChem CID118627258
Molecular FormulaC23H25F3N8O3
Molecular Weight518.50 g/mol
Exact Mass518.20
IUPAC Name1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cncc(OC4CC(F)(F)C4)c3)nn2)nn1
InChIInChI=1S/C23H25F3N8O3/c1-27-22(36)19-13-34(33-31-19)12-15(24)2-3-16-4-5-20(32-30-16)29-21(35)7-14-6-17(11-28-10-14)37-18-8-23(25,26)9-18/h4-6,10-11,13,15,18H,2-3,7-9,12H2,1H3,(H,27,36)(H,29,32,35)
InChIKeyXCTMFYCRFDMTGK-UHFFFAOYSA-N
XLogP2.15
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.50
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide (CID 118627258) is 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cncc(OC4CC(F)(F)C4)c3)nn2)nn1.
What is the InChIKey of 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide?
The InChIKey is XCTMFYCRFDMTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N8O3/c1-27-22(36)19-13-34(33-31-19)12-15(24)2-3-16-4-5-20(32-30-16)29-21(35)7-14-6-17(11-28-10-14)37-18-8-23(25,26)9-18/h4-6,10-11,13,15,18H,2-3,7-9,12H2,1H3,(H,27,36)(H,29,32,35).
What are the key properties of 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide?
1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide has a molecular weight of 518.50 g/mol, XLogP of 2.15, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 118627258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).