6-chloro-4-[[5-[1-(3,3-difluoroazetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-2-methylpyridazin-3-one

C17H20ClF2N5O2 — CID 86676936

IUPAC6-chloro-4-[[5-[1-(3,3-difluoroazetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-2-methylpyridazin-3-one
SMILESCn1nc(Cl)cc(Nc2ccc(OC(C)(C)CN3CC(F)(F)C3)cn2)c1=O
InChIInChI=1S/C17H20ClF2N5O2/c1-16(2,8-25-9-17(19,20)10-25)27-11-4-5-14(21-7-11)22-12-6-13(18)23-24(3)15(12)26/h4-7H,8-10H2,1-3H3,(H,21,22)
InChIKeyKVRYOUCPERTYRI-UHFFFAOYSA-N
MW399.83 g/mol
LogP2.68
Rot. Bonds6

About 6-chloro-4-[[5-[1-(3,3-difluoroazetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-2-methylpyridazin-3-one

6-chloro-4-[[5-[1-(3,3-difluoroazetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-2-methylpyridazin-3-one (PubChem CID 86676936) has the molecular formula C17H20ClF2N5O2 and a molecular weight of 399.83 g/mol. Its IUPAC name is 6-chloro-4-[[5-[1-(3,3-difluoroazetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-chloro-4-[[5-[1-(3,3-difluoroazetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-2-methylpyridazin-3-one
PubChem CID86676936
Molecular FormulaC17H20ClF2N5O2
Molecular Weight399.83 g/mol
Exact Mass399.13
IUPAC Name6-chloro-4-[[5-[1-(3,3-difluoroazetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-2-methylpyridazin-3-one
SMILESCn1nc(Cl)cc(Nc2ccc(OC(C)(C)CN3CC(F)(F)C3)cn2)c1=O
InChIInChI=1S/C17H20ClF2N5O2/c1-16(2,8-25-9-17(19,20)10-25)27-11-4-5-14(21-7-11)22-12-6-13(18)23-24(3)15(12)26/h4-7H,8-10H2,1-3H3,(H,21,22)
InChIKeyKVRYOUCPERTYRI-UHFFFAOYSA-N
XLogP2.68
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[5-[1-(3,3-difluoroazetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-2-methylpyridazin-3-one?
The IUPAC name of 6-chloro-4-[[5-[1-(3,3-difluoroazetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-2-methylpyridazin-3-one (CID 86676936) is 6-chloro-4-[[5-[1-(3,3-difluoroazetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-2-methylpyridazin-3-one.
What is the SMILES notation for 6-chloro-4-[[5-[1-(3,3-difluoroazetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-2-methylpyridazin-3-one?
The canonical SMILES for 6-chloro-4-[[5-[1-(3,3-difluoroazetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-2-methylpyridazin-3-one is Cn1nc(Cl)cc(Nc2ccc(OC(C)(C)CN3CC(F)(F)C3)cn2)c1=O.
What is the InChIKey of 6-chloro-4-[[5-[1-(3,3-difluoroazetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-2-methylpyridazin-3-one?
The InChIKey is KVRYOUCPERTYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF2N5O2/c1-16(2,8-25-9-17(19,20)10-25)27-11-4-5-14(21-7-11)22-12-6-13(18)23-24(3)15(12)26/h4-7H,8-10H2,1-3H3,(H,21,22).
What are the key properties of 6-chloro-4-[[5-[1-(3,3-difluoroazetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-2-methylpyridazin-3-one?
6-chloro-4-[[5-[1-(3,3-difluoroazetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-2-methylpyridazin-3-one has a molecular weight of 399.83 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[5-[1-(3,3-difluoroazetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 86676936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).