6-[4-[6-(ethylamino)-3-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one

C29H34FN7O2 — CID 138715032

IUPAC6-[4-[6-(ethylamino)-3-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one
SMILESCCNc1cc2c(cn1)c(-c1ccc(CN3CC(F)C3)cc1)nn2C1CCC(Oc2ccc(=O)n(C)n2)CC1
InChIInChI=1S/C29H34FN7O2/c1-3-31-26-14-25-24(15-32-26)29(20-6-4-19(5-7-20)16-36-17-21(30)18-36)34-37(25)22-8-10-23(11-9-22)39-27-12-13-28(38)35(2)33-27/h4-7,12-15,21-23H,3,8-11,16-18H2,1-2H3,(H,31,32)
InChIKeyYKCROARFPLKWJI-UHFFFAOYSA-N
MW531.64 g/mol
LogP4.34
Rot. Bonds8

About 6-[4-[6-(ethylamino)-3-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one

6-[4-[6-(ethylamino)-3-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one (PubChem CID 138715032) has the molecular formula C29H34FN7O2 and a molecular weight of 531.64 g/mol. Its IUPAC name is 6-[4-[6-(ethylamino)-3-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[4-[6-(ethylamino)-3-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one
PubChem CID138715032
Molecular FormulaC29H34FN7O2
Molecular Weight531.64 g/mol
Exact Mass531.28
IUPAC Name6-[4-[6-(ethylamino)-3-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one
SMILESCCNc1cc2c(cn1)c(-c1ccc(CN3CC(F)C3)cc1)nn2C1CCC(Oc2ccc(=O)n(C)n2)CC1
InChIInChI=1S/C29H34FN7O2/c1-3-31-26-14-25-24(15-32-26)29(20-6-4-19(5-7-20)16-36-17-21(30)18-36)34-37(25)22-8-10-23(11-9-22)39-27-12-13-28(38)35(2)33-27/h4-7,12-15,21-23H,3,8-11,16-18H2,1-2H3,(H,31,32)
InChIKeyYKCROARFPLKWJI-UHFFFAOYSA-N
XLogP4.34
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[4-[6-(ethylamino)-3-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-(ethylamino)-3-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one?
The IUPAC name of 6-[4-[6-(ethylamino)-3-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one (CID 138715032) is 6-[4-[6-(ethylamino)-3-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one.
What is the SMILES notation for 6-[4-[6-(ethylamino)-3-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one?
The canonical SMILES for 6-[4-[6-(ethylamino)-3-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one is CCNc1cc2c(cn1)c(-c1ccc(CN3CC(F)C3)cc1)nn2C1CCC(Oc2ccc(=O)n(C)n2)CC1.
What is the InChIKey of 6-[4-[6-(ethylamino)-3-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one?
The InChIKey is YKCROARFPLKWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN7O2/c1-3-31-26-14-25-24(15-32-26)29(20-6-4-19(5-7-20)16-36-17-21(30)18-36)34-37(25)22-8-10-23(11-9-22)39-27-12-13-28(38)35(2)33-27/h4-7,12-15,21-23H,3,8-11,16-18H2,1-2H3,(H,31,32).
What are the key properties of 6-[4-[6-(ethylamino)-3-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one?
6-[4-[6-(ethylamino)-3-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one has a molecular weight of 531.64 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[6-(ethylamino)-3-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylpyridazin-3-one is sourced from PubChem (CID 138715032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).