3-[4-(difluoromethoxy)phenyl]-1-[(1-methyl-2-oxo-3-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one

C20H18F2N4O3 — CID 138585303

IUPAC3-[4-(difluoromethoxy)phenyl]-1-[(1-methyl-2-oxo-3-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESCn1cccc(Nc2nn(-c3ccc(OC(F)F)cc3)c(=O)c3c2CCC3)c1=O
InChIInChI=1S/C20H18F2N4O3/c1-25-11-3-6-16(19(25)28)23-17-14-4-2-5-15(14)18(27)26(24-17)12-7-9-13(10-8-12)29-20(21)22/h3,6-11,20H,2,4-5H2,1H3,(H,23,24)
InChIKeyGLHCESZDRARSGK-UHFFFAOYSA-N
MW400.39 g/mol
LogP2.76
Rot. Bonds5

About 3-[4-(difluoromethoxy)phenyl]-1-[(1-methyl-2-oxo-3-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one

3-[4-(difluoromethoxy)phenyl]-1-[(1-methyl-2-oxo-3-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (PubChem CID 138585303) has the molecular formula C20H18F2N4O3 and a molecular weight of 400.39 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-1-[(1-methyl-2-oxo-3-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-1-[(1-methyl-2-oxo-3-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
PubChem CID138585303
Molecular FormulaC20H18F2N4O3
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Name3-[4-(difluoromethoxy)phenyl]-1-[(1-methyl-2-oxo-3-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESCn1cccc(Nc2nn(-c3ccc(OC(F)F)cc3)c(=O)c3c2CCC3)c1=O
InChIInChI=1S/C20H18F2N4O3/c1-25-11-3-6-16(19(25)28)23-17-14-4-2-5-15(14)18(27)26(24-17)12-7-9-13(10-8-12)29-20(21)22/h3,6-11,20H,2,4-5H2,1H3,(H,23,24)
InChIKeyGLHCESZDRARSGK-UHFFFAOYSA-N
XLogP2.76
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1-[(1-methyl-2-oxo-3-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1-[(1-methyl-2-oxo-3-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (CID 138585303) is 3-[4-(difluoromethoxy)phenyl]-1-[(1-methyl-2-oxo-3-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-1-[(1-methyl-2-oxo-3-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-1-[(1-methyl-2-oxo-3-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is Cn1cccc(Nc2nn(-c3ccc(OC(F)F)cc3)c(=O)c3c2CCC3)c1=O.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-1-[(1-methyl-2-oxo-3-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The InChIKey is GLHCESZDRARSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O3/c1-25-11-3-6-16(19(25)28)23-17-14-4-2-5-15(14)18(27)26(24-17)12-7-9-13(10-8-12)29-20(21)22/h3,6-11,20H,2,4-5H2,1H3,(H,23,24).
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-1-[(1-methyl-2-oxo-3-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
3-[4-(difluoromethoxy)phenyl]-1-[(1-methyl-2-oxo-3-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one has a molecular weight of 400.39 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-1-[(1-methyl-2-oxo-3-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is sourced from PubChem (CID 138585303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).