4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-[(4-oxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one

C25H32ClFN4O4S — CID 171823776

IUPAC4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-[(4-oxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NCC2COCCS2=O)cnn1C1CCC(N(c2ccc(OCF)cc2)C2CC2)CC1
InChIInChI=1S/C25H32ClFN4O4S/c26-24-23(28-13-22-15-34-11-12-36(22)33)14-29-31(25(24)32)20-5-3-18(4-6-20)30(17-1-2-17)19-7-9-21(10-8-19)35-16-27/h7-10,14,17-18,20,22,28H,1-6,11-13,15-16H2
InChIKeyYQOGUYYKRSJRPW-UHFFFAOYSA-N
MW539.07 g/mol
LogP3.91
Rot. Bonds9

About 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-[(4-oxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one

4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-[(4-oxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one (PubChem CID 171823776) has the molecular formula C25H32ClFN4O4S and a molecular weight of 539.07 g/mol. Its IUPAC name is 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-[(4-oxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-[(4-oxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one
PubChem CID171823776
Molecular FormulaC25H32ClFN4O4S
Molecular Weight539.07 g/mol
Exact Mass538.18
IUPAC Name4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-[(4-oxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NCC2COCCS2=O)cnn1C1CCC(N(c2ccc(OCF)cc2)C2CC2)CC1
InChIInChI=1S/C25H32ClFN4O4S/c26-24-23(28-13-22-15-34-11-12-36(22)33)14-29-31(25(24)32)20-5-3-18(4-6-20)30(17-1-2-17)19-7-9-21(10-8-19)35-16-27/h7-10,14,17-18,20,22,28H,1-6,11-13,15-16H2
InChIKeyYQOGUYYKRSJRPW-UHFFFAOYSA-N
XLogP3.91
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.07
LogP ≤ 53.91
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-[(4-oxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-[(4-oxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one (CID 171823776) is 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-[(4-oxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-[(4-oxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-[(4-oxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one is O=c1c(Cl)c(NCC2COCCS2=O)cnn1C1CCC(N(c2ccc(OCF)cc2)C2CC2)CC1.
What is the InChIKey of 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-[(4-oxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one?
The InChIKey is YQOGUYYKRSJRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClFN4O4S/c26-24-23(28-13-22-15-34-11-12-36(22)33)14-29-31(25(24)32)20-5-3-18(4-6-20)30(17-1-2-17)19-7-9-21(10-8-19)35-16-27/h7-10,14,17-18,20,22,28H,1-6,11-13,15-16H2.
What are the key properties of 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-[(4-oxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one?
4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-[(4-oxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one has a molecular weight of 539.07 g/mol, XLogP of 3.91, 9 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-[(4-oxo-1,4-oxathian-3-yl)methylamino]pyridazin-3-one is sourced from PubChem (CID 171823776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).