4-[5-chloro-6-oxo-4-[[(3R)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide

C22H24ClF3N6O5S2 — CID 171823745

IUPAC4-[5-chloro-6-oxo-4-[[(3R)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide
SMILESN#Cc1ccc(N(C(F)F)S(=O)(=O)N2CCC(n3ncc(NC[C@@H]4COCCS4=O)c(Cl)c3=O)CC2)c(F)c1
InChIInChI=1S/C22H24ClF3N6O5S2/c23-20-18(28-11-16-13-37-7-8-38(16)34)12-29-31(21(20)33)15-3-5-30(6-4-15)39(35,36)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/t16-,38?/m1/s1
InChIKeyZSBMTQRCOWQFRR-ALBZFSDYSA-N
MW609.05 g/mol
LogP2.08
Rot. Bonds8

About 4-[5-chloro-6-oxo-4-[[(3R)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide

4-[5-chloro-6-oxo-4-[[(3R)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide (PubChem CID 171823745) has the molecular formula C22H24ClF3N6O5S2 and a molecular weight of 609.05 g/mol. Its IUPAC name is 4-[5-chloro-6-oxo-4-[[(3R)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[5-chloro-6-oxo-4-[[(3R)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide
PubChem CID171823745
Molecular FormulaC22H24ClF3N6O5S2
Molecular Weight609.05 g/mol
Exact Mass608.09
IUPAC Name4-[5-chloro-6-oxo-4-[[(3R)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide
SMILESN#Cc1ccc(N(C(F)F)S(=O)(=O)N2CCC(n3ncc(NC[C@@H]4COCCS4=O)c(Cl)c3=O)CC2)c(F)c1
InChIInChI=1S/C22H24ClF3N6O5S2/c23-20-18(28-11-16-13-37-7-8-38(16)34)12-29-31(21(20)33)15-3-5-30(6-4-15)39(35,36)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/t16-,38?/m1/s1
InChIKeyZSBMTQRCOWQFRR-ALBZFSDYSA-N
XLogP2.08
TPSA137.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.05
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-6-oxo-4-[[(3R)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide?
The IUPAC name of 4-[5-chloro-6-oxo-4-[[(3R)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide (CID 171823745) is 4-[5-chloro-6-oxo-4-[[(3R)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide.
What is the SMILES notation for 4-[5-chloro-6-oxo-4-[[(3R)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide?
The canonical SMILES for 4-[5-chloro-6-oxo-4-[[(3R)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide is N#Cc1ccc(N(C(F)F)S(=O)(=O)N2CCC(n3ncc(NC[C@@H]4COCCS4=O)c(Cl)c3=O)CC2)c(F)c1.
What is the InChIKey of 4-[5-chloro-6-oxo-4-[[(3R)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide?
The InChIKey is ZSBMTQRCOWQFRR-ALBZFSDYSA-N. The full InChI is InChI=1S/C22H24ClF3N6O5S2/c23-20-18(28-11-16-13-37-7-8-38(16)34)12-29-31(21(20)33)15-3-5-30(6-4-15)39(35,36)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/t16-,38?/m1/s1.
What are the key properties of 4-[5-chloro-6-oxo-4-[[(3R)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide?
4-[5-chloro-6-oxo-4-[[(3R)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide has a molecular weight of 609.05 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-6-oxo-4-[[(3R)-4-oxo-1,4-oxathian-3-yl]methylamino]pyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide is sourced from PubChem (CID 171823745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).