1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid;hydrochloride

C23H25ClF3N7O4 — CID 129244479

IUPAC1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid;hydrochloride
SMILESCc1cc(OC2CC(F)(F)C2)cc(CC(=O)Nc2ccc(CCC(F)Cn3cc(C(=O)O)nn3)nn2)n1.Cl
InChIInChI=1S/C23H24F3N7O4.ClH/c1-13-6-17(37-18-9-23(25,26)10-18)7-16(27-13)8-21(34)28-20-5-4-15(29-31-20)3-2-14(24)11-33-12-19(22(35)36)30-32-33;/h4-7,12,14,18H,2-3,8-11H2,1H3,(H,35,36)(H,28,31,34);1H
InChIKeyZKMMCJLKSDVQHD-UHFFFAOYSA-N
MW555.95 g/mol
LogP3.22
Rot. Bonds11

About 1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid;hydrochloride

1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid;hydrochloride (PubChem CID 129244479) has the molecular formula C23H25ClF3N7O4 and a molecular weight of 555.95 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]triazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid;hydrochloride
PubChem CID129244479
Molecular FormulaC23H25ClF3N7O4
Molecular Weight555.95 g/mol
Exact Mass555.16
IUPAC Name1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid;hydrochloride
SMILESCc1cc(OC2CC(F)(F)C2)cc(CC(=O)Nc2ccc(CCC(F)Cn3cc(C(=O)O)nn3)nn2)n1.Cl
InChIInChI=1S/C23H24F3N7O4.ClH/c1-13-6-17(37-18-9-23(25,26)10-18)7-16(27-13)8-21(34)28-20-5-4-15(29-31-20)3-2-14(24)11-33-12-19(22(35)36)30-32-33;/h4-7,12,14,18H,2-3,8-11H2,1H3,(H,35,36)(H,28,31,34);1H
InChIKeyZKMMCJLKSDVQHD-UHFFFAOYSA-N
XLogP3.22
TPSA145.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.95
LogP ≤ 53.22
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]triazole-4-carboxylic acid;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]triazole-4-carboxylic acid;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]triazole-4-carboxylic acid;hydrochloride (CID 129244479) is 1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid;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]triazole-4-carboxylic acid;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]triazole-4-carboxylic acid;hydrochloride is Cc1cc(OC2CC(F)(F)C2)cc(CC(=O)Nc2ccc(CCC(F)Cn3cc(C(=O)O)nn3)nn2)n1.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]triazole-4-carboxylic acid;hydrochloride?
The InChIKey is ZKMMCJLKSDVQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N7O4.ClH/c1-13-6-17(37-18-9-23(25,26)10-18)7-16(27-13)8-21(34)28-20-5-4-15(29-31-20)3-2-14(24)11-33-12-19(22(35)36)30-32-33;/h4-7,12,14,18H,2-3,8-11H2,1H3,(H,35,36)(H,28,31,34);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]triazole-4-carboxylic acid;hydrochloride?
1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carboxylic acid;hydrochloride has a molecular weight of 555.95 g/mol, XLogP of 3.22, 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]triazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 129244479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).