4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one;1,4-oxathiane 4-oxide

C25H34ClFN4O4S — CID 171823792

IUPAC4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one;1,4-oxathiane 4-oxide
SMILESCNc1cnn(C2CCC(N(c3ccc(OCF)cc3)C3CC3)CC2)c(=O)c1Cl.O=S1CCOCC1
InChIInChI=1S/C21H26ClFN4O2.C4H8O2S/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;5-7-3-1-6-2-4-7/h8-12,14-15,17,24H,2-7,13H2,1H3;1-4H2
InChIKeyJKJVDFKWRREXTK-UHFFFAOYSA-N
MW541.09 g/mol
LogP4.16
Rot. Bonds7

About 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one;1,4-oxathiane 4-oxide

4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one;1,4-oxathiane 4-oxide (PubChem CID 171823792) has the molecular formula C25H34ClFN4O4S and a molecular weight of 541.09 g/mol. Its IUPAC name is 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one;1,4-oxathiane 4-oxide.

Molecular Properties

Compound Name4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one;1,4-oxathiane 4-oxide
PubChem CID171823792
Molecular FormulaC25H34ClFN4O4S
Molecular Weight541.09 g/mol
Exact Mass540.20
IUPAC Name4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one;1,4-oxathiane 4-oxide
SMILESCNc1cnn(C2CCC(N(c3ccc(OCF)cc3)C3CC3)CC2)c(=O)c1Cl.O=S1CCOCC1
InChIInChI=1S/C21H26ClFN4O2.C4H8O2S/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;5-7-3-1-6-2-4-7/h8-12,14-15,17,24H,2-7,13H2,1H3;1-4H2
InChIKeyJKJVDFKWRREXTK-UHFFFAOYSA-N
XLogP4.16
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.09
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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;1,4-oxathiane 4-oxide?
The IUPAC name of 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one;1,4-oxathiane 4-oxide (CID 171823792) is 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one;1,4-oxathiane 4-oxide.
What is the SMILES notation for 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one;1,4-oxathiane 4-oxide?
The canonical SMILES for 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one;1,4-oxathiane 4-oxide is CNc1cnn(C2CCC(N(c3ccc(OCF)cc3)C3CC3)CC2)c(=O)c1Cl.O=S1CCOCC1.
What is the InChIKey of 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one;1,4-oxathiane 4-oxide?
The InChIKey is JKJVDFKWRREXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN4O2.C4H8O2S/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;5-7-3-1-6-2-4-7/h8-12,14-15,17,24H,2-7,13H2,1H3;1-4H2.
What are the key properties of 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one;1,4-oxathiane 4-oxide?
4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-(methylamino)pyridazin-3-one;1,4-oxathiane 4-oxide has a molecular weight of 541.09 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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;1,4-oxathiane 4-oxide is sourced from PubChem (CID 171823792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).