4-[[4-[5-chloro-4-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile

C22H24ClF3N6O4S2 — CID 171823751

About 4-[[4-[5-chloro-4-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile

4-[[4-[5-chloro-4-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile (PubChem CID 171823751) has the molecular formula C22H24ClF3N6O4S2 and a molecular weight of 593.05 g/mol. Its IUPAC name is 4-[[4-[5-chloro-4-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[5-chloro-4-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile
• PubChem CID: 171823751
• Molecular Formula: C22H24ClF3N6O4S2
• Molecular Weight: 593.05 g/mol
• Exact Mass: 592.09
• IUPAC Name: 4-[[4-[5-chloro-4-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile
• SMILES: N#Cc1ccc(N(SN2CCC(n3ncc(NCC4COCCS4(=O)=O)c(Cl)c3=O)CC2)C(F)F)c(F)c1
• InChI: InChI=1S/C22H24ClF3N6O4S2/c23-20-18(28-11-16-13-36-7-8-38(16,34)35)12-29-31(21(20)33)15-3-5-30(6-4-15)37-32(22(25)26)19-2-1-14(10-27)9-17(19)24/h1-2,9,12,15-16,22,28H,3-8,11,13H2
• InChIKey: LKQDHXGWSFCCAF-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 120.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.05
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-chloro-4-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile?

The IUPAC name of 4-[[4-[5-chloro-4-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile (CID 171823751) is 4-[[4-[5-chloro-4-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile.

What is the SMILES notation for 4-[[4-[5-chloro-4-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile?

The canonical SMILES for 4-[[4-[5-chloro-4-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile is N#Cc1ccc(N(SN2CCC(n3ncc(NCC4COCCS4(=O)=O)c(Cl)c3=O)CC2)C(F)F)c(F)c1.

What is the InChIKey of 4-[[4-[5-chloro-4-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile?

The InChIKey is LKQDHXGWSFCCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N6O4S2/c23-20-18(28-11-16-13-36-7-8-38(16,34)35)12-29-31(21(20)33)15-3-5-30(6-4-15)37-32(22(25)26)19-2-1-14(10-27)9-17(19)24/h1-2,9,12,15-16,22,28H,3-8,11,13H2.

What are the key properties of 4-[[4-[5-chloro-4-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile?

4-[[4-[5-chloro-4-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile has a molecular weight of 593.05 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[5-chloro-4-[(4,4-dioxo-1,4-oxathian-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile is sourced from PubChem (CID 171823751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).