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

C24H28ClF3N8O3 — CID 129244389

IUPAC1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;hydrochloride
SMILESCNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)cc(C)n3)nn2)nn1.Cl
InChIInChI=1S/C24H27F3N8O3.ClH/c1-14-7-18(38-19-10-24(26,27)11-19)8-17(29-14)9-22(36)30-21-6-5-16(31-33-21)4-3-15(25)12-35-13-20(32-34-35)23(37)28-2;/h5-8,13,15,19H,3-4,9-12H2,1-2H3,(H,28,37)(H,30,33,36);1H
InChIKeyNVDJDVKCMIWLJS-UHFFFAOYSA-N
MW568.99 g/mol
LogP2.88
Rot. Bonds11

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

1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;hydrochloride (PubChem CID 129244389) has the molecular formula C24H28ClF3N8O3 and a molecular weight of 568.99 g/mol. Its IUPAC name is 1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;hydrochloride
PubChem CID129244389
Molecular FormulaC24H28ClF3N8O3
Molecular Weight568.99 g/mol
Exact Mass568.19
IUPAC Name1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;hydrochloride
SMILESCNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)cc(C)n3)nn2)nn1.Cl
InChIInChI=1S/C24H27F3N8O3.ClH/c1-14-7-18(38-19-10-24(26,27)11-19)8-17(29-14)9-22(36)30-21-6-5-16(31-33-21)4-3-15(25)12-35-13-20(32-34-35)23(37)28-2;/h5-8,13,15,19H,3-4,9-12H2,1-2H3,(H,28,37)(H,30,33,36);1H
InChIKeyNVDJDVKCMIWLJS-UHFFFAOYSA-N
XLogP2.88
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.99
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-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-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;hydrochloride (CID 129244389) is 1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;hydrochloride is CNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)cc(C)n3)nn2)nn1.Cl.
What is the InChIKey of 1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;hydrochloride?
The InChIKey is NVDJDVKCMIWLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N8O3.ClH/c1-14-7-18(38-19-10-24(26,27)11-19)8-17(29-14)9-22(36)30-21-6-5-16(31-33-21)4-3-15(25)12-35-13-20(32-34-35)23(37)28-2;/h5-8,13,15,19H,3-4,9-12H2,1-2H3,(H,28,37)(H,30,33,36);1H.
What are the key properties of 1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;hydrochloride?
1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;hydrochloride has a molecular weight of 568.99 g/mol, XLogP of 2.88, 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-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 129244389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).