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

C25H30ClFN6O4S — CID 168963372

IUPAC4-[5-chloro-4-[(3-fluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-cyclopropylpiperidine-1-sulfonamide
SMILESN#Cc1ccc(N(C2CC2)S(=O)(=O)N2CCC(n3ncc(NCC4(F)CCCOC4)c(Cl)c3=O)CC2)cc1
InChIInChI=1S/C25H30ClFN6O4S/c26-23-22(29-16-25(27)10-1-13-37-17-25)15-30-32(24(23)34)19-8-11-31(12-9-19)38(35,36)33(21-6-7-21)20-4-2-18(14-28)3-5-20/h2-5,15,19,21,29H,1,6-13,16-17H2
InChIKeyTXNJKLZXJFXYFJ-UHFFFAOYSA-N
MW565.07 g/mol
LogP3.25
Rot. Bonds8

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

4-[5-chloro-4-[(3-fluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-cyclopropylpiperidine-1-sulfonamide (PubChem CID 168963372) has the molecular formula C25H30ClFN6O4S and a molecular weight of 565.07 g/mol. Its IUPAC name is 4-[5-chloro-4-[(3-fluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-cyclopropylpiperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[5-chloro-4-[(3-fluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-cyclopropylpiperidine-1-sulfonamide
PubChem CID168963372
Molecular FormulaC25H30ClFN6O4S
Molecular Weight565.07 g/mol
Exact Mass564.17
IUPAC Name4-[5-chloro-4-[(3-fluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-cyclopropylpiperidine-1-sulfonamide
SMILESN#Cc1ccc(N(C2CC2)S(=O)(=O)N2CCC(n3ncc(NCC4(F)CCCOC4)c(Cl)c3=O)CC2)cc1
InChIInChI=1S/C25H30ClFN6O4S/c26-23-22(29-16-25(27)10-1-13-37-17-25)15-30-32(24(23)34)19-8-11-31(12-9-19)38(35,36)33(21-6-7-21)20-4-2-18(14-28)3-5-20/h2-5,15,19,21,29H,1,6-13,16-17H2
InChIKeyTXNJKLZXJFXYFJ-UHFFFAOYSA-N
XLogP3.25
TPSA120.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.07
LogP ≤ 53.25
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-cyclopropylpiperidine-1-sulfonamide?
The IUPAC name of 4-[5-chloro-4-[(3-fluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-cyclopropylpiperidine-1-sulfonamide (CID 168963372) is 4-[5-chloro-4-[(3-fluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-cyclopropylpiperidine-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-cyclopropylpiperidine-1-sulfonamide?
The canonical SMILES for 4-[5-chloro-4-[(3-fluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-cyclopropylpiperidine-1-sulfonamide is N#Cc1ccc(N(C2CC2)S(=O)(=O)N2CCC(n3ncc(NCC4(F)CCCOC4)c(Cl)c3=O)CC2)cc1.
What is the InChIKey of 4-[5-chloro-4-[(3-fluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-cyclopropylpiperidine-1-sulfonamide?
The InChIKey is TXNJKLZXJFXYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN6O4S/c26-23-22(29-16-25(27)10-1-13-37-17-25)15-30-32(24(23)34)19-8-11-31(12-9-19)38(35,36)33(21-6-7-21)20-4-2-18(14-28)3-5-20/h2-5,15,19,21,29H,1,6-13,16-17H2.
What are the key properties of 4-[5-chloro-4-[(3-fluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-cyclopropylpiperidine-1-sulfonamide?
4-[5-chloro-4-[(3-fluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]-N-(4-cyanophenyl)-N-cyclopropylpiperidine-1-sulfonamide has a molecular weight of 565.07 g/mol, XLogP of 3.25, 8 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-cyclopropylpiperidine-1-sulfonamide is sourced from PubChem (CID 168963372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).