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

C22H24ClF3N6O6S2 — CID 171823778

IUPAC4-[5-chloro-4-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-6-oxopyridazin-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)=O)c(Cl)c3=O)CC2)c(F)c1
InChIInChI=1S/C22H24ClF3N6O6S2/c23-20-18(28-11-16-13-38-7-8-39(16,34)35)12-29-31(21(20)33)15-3-5-30(6-4-15)40(36,37)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/t16-/m1/s1
InChIKeyMBMWXYQEHLTNNZ-MRXNPFEDSA-N
MW625.05 g/mol
LogP1.74
Rot. Bonds8

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

4-[5-chloro-4-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide (PubChem CID 171823778) has the molecular formula C22H24ClF3N6O6S2 and a molecular weight of 625.05 g/mol. Its IUPAC name is 4-[5-chloro-4-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[5-chloro-4-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide
PubChem CID171823778
Molecular FormulaC22H24ClF3N6O6S2
Molecular Weight625.05 g/mol
Exact Mass624.08
IUPAC Name4-[5-chloro-4-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-6-oxopyridazin-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)=O)c(Cl)c3=O)CC2)c(F)c1
InChIInChI=1S/C22H24ClF3N6O6S2/c23-20-18(28-11-16-13-38-7-8-39(16,34)35)12-29-31(21(20)33)15-3-5-30(6-4-15)40(36,37)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/t16-/m1/s1
InChIKeyMBMWXYQEHLTNNZ-MRXNPFEDSA-N
XLogP1.74
TPSA154.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.05
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[5-chloro-4-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide with MolForge

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Related Compounds

4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-methyl-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide
CID 168962925
4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-methylpiperidine-1-sulfonamide
CID 168962983
4-[5-chloro-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide
CID 168963069
4-[5-chloro-4-[[(3R)-4,4-difluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide
CID 168963097
4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one;oxane
CID 168963193
4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-cyclopropylpiperidine-1-sulfonamide
CID 168963203
4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-ethylpiperidine-1-sulfonamide
CID 168963267
4-[5-chloro-4-[[(3R)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide
CID 168963307
4-[[4-[5-Chloro-4-(methylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile
CID 168963325
4-[[4-[5-Chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-cyclopropylamino]-3-fluorobenzonitrile
CID 168963326
4-[5-chloro-4-[(3-fluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-cyclopropylpiperidine-1-sulfonamide
CID 168963372
4-[5-chloro-4-[[(1S)-1-[(3S)-oxan-3-yl]ethyl]amino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide
CID 168963403

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide?
The IUPAC name of 4-[5-chloro-4-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide (CID 171823778) is 4-[5-chloro-4-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide.
What is the SMILES notation for 4-[5-chloro-4-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide?
The canonical SMILES for 4-[5-chloro-4-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-6-oxopyridazin-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)=O)c(Cl)c3=O)CC2)c(F)c1.
What is the InChIKey of 4-[5-chloro-4-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide?
The InChIKey is MBMWXYQEHLTNNZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24ClF3N6O6S2/c23-20-18(28-11-16-13-38-7-8-39(16,34)35)12-29-31(21(20)33)15-3-5-30(6-4-15)40(36,37)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/t16-/m1/s1.
What are the key properties of 4-[5-chloro-4-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide?
4-[5-chloro-4-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide has a molecular weight of 625.05 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-[[(3R)-4,4-dioxo-1,4-oxathian-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-(difluoromethyl)piperidine-1-sulfonamide is sourced from PubChem (CID 171823778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).