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

C25H32ClFN4O5S — CID 171823789

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

4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one (PubChem CID 171823789) has the molecular formula C25H32ClFN4O5S and a molecular weight of 555.07 g/mol. Its IUPAC name is 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one.

Molecular Properties

• Compound Name: 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one
• PubChem CID: 171823789
• Molecular Formula: C25H32ClFN4O5S
• Molecular Weight: 555.07 g/mol
• Exact Mass: 554.18
• IUPAC Name: 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one
• SMILES: O=c1c(Cl)c(NC[C@H]2COCCS2(=O)=O)cnn1C1CCC(N(c2ccc(OCF)cc2)C2CC2)CC1
• InChI: InChI=1S/C25H32ClFN4O5S/c26-24-23(28-13-22-15-35-11-12-37(22,33)34)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)36-16-27/h7-10,14,17-18,20,22,28H,1-6,11-13,15-16H2/t18?,20?,22-/m0/s1
• InChIKey: DDQZPFHEQSQJJZ-ZNIKRAEXSA-N
• XLogP: 3.58
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.07
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one?

The IUPAC name of 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one (CID 171823789) is 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-[[(3S)-4,4-dioxo-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-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one?

The canonical SMILES for 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one is O=c1c(Cl)c(NC[C@H]2COCCS2(=O)=O)cnn1C1CCC(N(c2ccc(OCF)cc2)C2CC2)CC1.

What is the InChIKey of 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one?

The InChIKey is DDQZPFHEQSQJJZ-ZNIKRAEXSA-N. The full InChI is InChI=1S/C25H32ClFN4O5S/c26-24-23(28-13-22-15-35-11-12-37(22,33)34)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)36-16-27/h7-10,14,17-18,20,22,28H,1-6,11-13,15-16H2/t18?,20?,22-/m0/s1.

What are the key properties of 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one?

4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one has a molecular weight of 555.07 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[4-[N-cyclopropyl-4-(fluoromethoxy)anilino]cyclohexyl]-5-[[(3S)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]pyridazin-3-one is sourced from PubChem (CID 171823789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).