4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one

C21H26ClFN4O2 — CID 171823793

IUPAC4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one
SMILESCNc1cnn(C2CCC(N(c3ccc(OCF)cc3)C3CC3)CC2)c(=O)c1Cl
InChIInChI=1S/C21H26ClFN4O2/c1-24-19-12-25-27(21(28)20(19)22)17-6-4-15(5-7-17)26(14-2-3-14)16-8-10-18(11-9-16)29-13-23/h8-12,14-15,17,24H,2-7,13H2,1H3
InChIKeyAEWMBFZSEOOEAB-UHFFFAOYSA-N
MW420.92 g/mol
LogP4.40
Rot. Bonds7

About 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one

4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one (PubChem CID 171823793) has the molecular formula C21H26ClFN4O2 and a molecular weight of 420.92 g/mol. Its IUPAC name is 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one
PubChem CID171823793
Molecular FormulaC21H26ClFN4O2
Molecular Weight420.92 g/mol
Exact Mass420.17
IUPAC Name4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one
SMILESCNc1cnn(C2CCC(N(c3ccc(OCF)cc3)C3CC3)CC2)c(=O)c1Cl
InChIInChI=1S/C21H26ClFN4O2/c1-24-19-12-25-27(21(28)20(19)22)17-6-4-15(5-7-17)26(14-2-3-14)16-8-10-18(11-9-16)29-13-23/h8-12,14-15,17,24H,2-7,13H2,1H3
InChIKeyAEWMBFZSEOOEAB-UHFFFAOYSA-N
XLogP4.40
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one (CID 171823793) is 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one is CNc1cnn(C2CCC(N(c3ccc(OCF)cc3)C3CC3)CC2)c(=O)c1Cl.
What is the InChIKey of 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one?
The InChIKey is AEWMBFZSEOOEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN4O2/c1-24-19-12-25-27(21(28)20(19)22)17-6-4-15(5-7-17)26(14-2-3-14)16-8-10-18(11-9-16)29-13-23/h8-12,14-15,17,24H,2-7,13H2,1H3.
What are the key properties of 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one?
4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one has a molecular weight of 420.92 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one is sourced from PubChem (CID 171823793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).