1-[4-[6-[[2-[4-(difluoromethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide

C20H21F3N8O3 — CID 118627338

IUPAC1-[4-[6-[[2-[4-(difluoromethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cc(OC(F)F)ccn3)nn2)nn1
InChIInChI=1S/C20H21F3N8O3/c1-24-19(33)16-11-31(30-28-16)10-12(21)2-3-13-4-5-17(29-27-13)26-18(32)9-14-8-15(6-7-25-14)34-20(22)23/h4-8,11-12,20H,2-3,9-10H2,1H3,(H,24,33)(H,26,29,32)
InChIKeyCDZNWCHDCUBNTE-UHFFFAOYSA-N
MW478.44 g/mol
LogP1.58
Rot. Bonds11

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

1-[4-[6-[[2-[4-(difluoromethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide (PubChem CID 118627338) has the molecular formula C20H21F3N8O3 and a molecular weight of 478.44 g/mol. Its IUPAC name is 1-[4-[6-[[2-[4-(difluoromethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[6-[[2-[4-(difluoromethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
PubChem CID118627338
Molecular FormulaC20H21F3N8O3
Molecular Weight478.44 g/mol
Exact Mass478.17
IUPAC Name1-[4-[6-[[2-[4-(difluoromethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cc(OC(F)F)ccn3)nn2)nn1
InChIInChI=1S/C20H21F3N8O3/c1-24-19(33)16-11-31(30-28-16)10-12(21)2-3-13-4-5-17(29-27-13)26-18(32)9-14-8-15(6-7-25-14)34-20(22)23/h4-8,11-12,20H,2-3,9-10H2,1H3,(H,24,33)(H,26,29,32)
InChIKeyCDZNWCHDCUBNTE-UHFFFAOYSA-N
XLogP1.58
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 51.58
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-[4-(difluoromethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[4-[6-[[2-[4-(difluoromethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide (CID 118627338) is 1-[4-[6-[[2-[4-(difluoromethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[4-[6-[[2-[4-(difluoromethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[4-[6-[[2-[4-(difluoromethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cc(OC(F)F)ccn3)nn2)nn1.
What is the InChIKey of 1-[4-[6-[[2-[4-(difluoromethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide?
The InChIKey is CDZNWCHDCUBNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N8O3/c1-24-19(33)16-11-31(30-28-16)10-12(21)2-3-13-4-5-17(29-27-13)26-18(32)9-14-8-15(6-7-25-14)34-20(22)23/h4-8,11-12,20H,2-3,9-10H2,1H3,(H,24,33)(H,26,29,32).
What are the key properties of 1-[4-[6-[[2-[4-(difluoromethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide?
1-[4-[6-[[2-[4-(difluoromethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide has a molecular weight of 478.44 g/mol, XLogP of 1.58, 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-[4-(difluoromethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 118627338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).