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

C31H35Cl2F2N9O5 — CID 159844518

IUPAC6-chloro-4-[[5-[1-(3,3-difluoroazetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-2-methylpyridazin-3-one;2-[[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]oxy]-2-methylpropanal
SMILESCn1nc(Cl)cc(Nc2ccc(OC(C)(C)C=O)cn2)c1=O.Cn1nc(Cl)cc(Nc2ccc(OC(C)(C)CN3CC(F)(F)C3)cn2)c1=O
InChIInChI=1S/C17H20ClF2N5O2.C14H15ClN4O3/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;1-14(2,8-20)22-9-4-5-12(16-7-9)17-10-6-11(15)18-19(3)13(10)21/h4-7H,8-10H2,1-3H3,(H,21,22);4-8H,1-3H3,(H,16,17)
InChIKeyNPCWUUVVKJUOEE-UHFFFAOYSA-N
MW722.58 g/mol
LogP4.61
Rot. Bonds11

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

6-chloro-4-[[5-[1-(3,3-difluoroazetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-2-methylpyridazin-3-one;2-[[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]oxy]-2-methylpropanal (PubChem CID 159844518) has the molecular formula C31H35Cl2F2N9O5 and a molecular weight of 722.58 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;2-[[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]oxy]-2-methylpropanal.

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;2-[[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]oxy]-2-methylpropanal
PubChem CID159844518
Molecular FormulaC31H35Cl2F2N9O5
Molecular Weight722.58 g/mol
Exact Mass721.21
IUPAC Name6-chloro-4-[[5-[1-(3,3-difluoroazetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-2-methylpyridazin-3-one;2-[[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]oxy]-2-methylpropanal
SMILESCn1nc(Cl)cc(Nc2ccc(OC(C)(C)C=O)cn2)c1=O.Cn1nc(Cl)cc(Nc2ccc(OC(C)(C)CN3CC(F)(F)C3)cn2)c1=O
InChIInChI=1S/C17H20ClF2N5O2.C14H15ClN4O3/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;1-14(2,8-20)22-9-4-5-12(16-7-9)17-10-6-11(15)18-19(3)13(10)21/h4-7H,8-10H2,1-3H3,(H,21,22);4-8H,1-3H3,(H,16,17)
InChIKeyNPCWUUVVKJUOEE-UHFFFAOYSA-N
XLogP4.61
TPSA158.39 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.58
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 6-chloro-4-[[5-[1-(3,3-difluoroazetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-2-methylpyridazin-3-one;2-[[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]oxy]-2-methylpropanal with MolForge

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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;2-[[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]oxy]-2-methylpropanal?
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;2-[[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]oxy]-2-methylpropanal (CID 159844518) is 6-chloro-4-[[5-[1-(3,3-difluoroazetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-2-methylpyridazin-3-one;2-[[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]oxy]-2-methylpropanal.
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;2-[[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]oxy]-2-methylpropanal?
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;2-[[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]oxy]-2-methylpropanal is Cn1nc(Cl)cc(Nc2ccc(OC(C)(C)C=O)cn2)c1=O.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;2-[[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]oxy]-2-methylpropanal?
The InChIKey is NPCWUUVVKJUOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF2N5O2.C14H15ClN4O3/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;1-14(2,8-20)22-9-4-5-12(16-7-9)17-10-6-11(15)18-19(3)13(10)21/h4-7H,8-10H2,1-3H3,(H,21,22);4-8H,1-3H3,(H,16,17).
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;2-[[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]oxy]-2-methylpropanal?
6-chloro-4-[[5-[1-(3,3-difluoroazetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-2-methylpyridazin-3-one;2-[[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]oxy]-2-methylpropanal has a molecular weight of 722.58 g/mol, XLogP of 4.61, 11 rotatable bonds, 2 hydrogen bond donors, and 14 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;2-[[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]oxy]-2-methylpropanal is sourced from PubChem (CID 159844518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).