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

C23H26ClF3N8O3 — CID 162659151

IUPAC1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;hydrochloride
SMILESCNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)ccn3)nn2)nn1.Cl
InChIInChI=1S/C23H25F3N8O3.ClH/c1-27-22(36)19-13-34(33-31-19)12-14(24)2-3-15-4-5-20(32-30-15)29-21(35)9-16-8-17(6-7-28-16)37-18-10-23(25,26)11-18;/h4-8,13-14,18H,2-3,9-12H2,1H3,(H,27,36)(H,29,32,35);1H/t14-;/m1./s1
InChIKeyPZBRPOXNJXVCNG-PFEQFJNWSA-N
MW554.96 g/mol
LogP2.57
Rot. Bonds11

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

1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;hydrochloride (PubChem CID 162659151) has the molecular formula C23H26ClF3N8O3 and a molecular weight of 554.96 g/mol. Its IUPAC name is 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;hydrochloride
PubChem CID162659151
Molecular FormulaC23H26ClF3N8O3
Molecular Weight554.96 g/mol
Exact Mass554.18
IUPAC Name1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;hydrochloride
SMILESCNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)ccn3)nn2)nn1.Cl
InChIInChI=1S/C23H25F3N8O3.ClH/c1-27-22(36)19-13-34(33-31-19)12-14(24)2-3-15-4-5-20(32-30-15)29-21(35)9-16-8-17(6-7-28-16)37-18-10-23(25,26)11-18;/h4-8,13-14,18H,2-3,9-12H2,1H3,(H,27,36)(H,29,32,35);1H/t14-;/m1./s1
InChIKeyPZBRPOXNJXVCNG-PFEQFJNWSA-N
XLogP2.57
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.96
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;hydrochloride (CID 162659151) is 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;hydrochloride is CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)ccn3)nn2)nn1.Cl.
What is the InChIKey of 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;hydrochloride?
The InChIKey is PZBRPOXNJXVCNG-PFEQFJNWSA-N. The full InChI is InChI=1S/C23H25F3N8O3.ClH/c1-27-22(36)19-13-34(33-31-19)12-14(24)2-3-15-4-5-20(32-30-15)29-21(35)9-16-8-17(6-7-28-16)37-18-10-23(25,26)11-18;/h4-8,13-14,18H,2-3,9-12H2,1H3,(H,27,36)(H,29,32,35);1H/t14-;/m1./s1.
What are the key properties of 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;hydrochloride?
1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;hydrochloride has a molecular weight of 554.96 g/mol, XLogP of 2.57, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 162659151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).