4-[5-chloro-4-[(3-fluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide

C23H28ClFN6O4S — CID 168963843

IUPAC4-[5-chloro-4-[(3-fluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide
SMILESCN(c1ccc(C#N)cc1)S(=O)(=O)N1CCC(n2ncc(NCC3(F)CCCOC3)c(Cl)c2=O)CC1
InChIInChI=1S/C23H28ClFN6O4S/c1-29(18-5-3-17(13-26)4-6-18)36(33,34)30-10-7-19(8-11-30)31-22(32)21(24)20(14-28-31)27-15-23(25)9-2-12-35-16-23/h3-6,14,19,27H,2,7-12,15-16H2,1H3
InChIKeyOWUMSWNZZFTZSL-UHFFFAOYSA-N
MW539.03 g/mol
LogP2.72
Rot. Bonds7

About 4-[5-chloro-4-[(3-fluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide

4-[5-chloro-4-[(3-fluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide (PubChem CID 168963843) has the molecular formula C23H28ClFN6O4S and a molecular weight of 539.03 g/mol. Its IUPAC name is 4-[5-chloro-4-[(3-fluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[5-chloro-4-[(3-fluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide
PubChem CID168963843
Molecular FormulaC23H28ClFN6O4S
Molecular Weight539.03 g/mol
Exact Mass538.16
IUPAC Name4-[5-chloro-4-[(3-fluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide
SMILESCN(c1ccc(C#N)cc1)S(=O)(=O)N1CCC(n2ncc(NCC3(F)CCCOC3)c(Cl)c2=O)CC1
InChIInChI=1S/C23H28ClFN6O4S/c1-29(18-5-3-17(13-26)4-6-18)36(33,34)30-10-7-19(8-11-30)31-22(32)21(24)20(14-28-31)27-15-23(25)9-2-12-35-16-23/h3-6,14,19,27H,2,7-12,15-16H2,1H3
InChIKeyOWUMSWNZZFTZSL-UHFFFAOYSA-N
XLogP2.72
TPSA120.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.03
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-[(3-fluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide?
The IUPAC name of 4-[5-chloro-4-[(3-fluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide (CID 168963843) is 4-[5-chloro-4-[(3-fluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide.
What is the SMILES notation for 4-[5-chloro-4-[(3-fluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide?
The canonical SMILES for 4-[5-chloro-4-[(3-fluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide is CN(c1ccc(C#N)cc1)S(=O)(=O)N1CCC(n2ncc(NCC3(F)CCCOC3)c(Cl)c2=O)CC1.
What is the InChIKey of 4-[5-chloro-4-[(3-fluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide?
The InChIKey is OWUMSWNZZFTZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN6O4S/c1-29(18-5-3-17(13-26)4-6-18)36(33,34)30-10-7-19(8-11-30)31-22(32)21(24)20(14-28-31)27-15-23(25)9-2-12-35-16-23/h3-6,14,19,27H,2,7-12,15-16H2,1H3.
What are the key properties of 4-[5-chloro-4-[(3-fluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide?
4-[5-chloro-4-[(3-fluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide has a molecular weight of 539.03 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-[(3-fluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-methylpiperidine-1-sulfonamide is sourced from PubChem (CID 168963843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).