4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile

C23H27ClF2N6O2S — CID 168964240

About 4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile

4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile (PubChem CID 168964240) has the molecular formula C23H27ClF2N6O2S and a molecular weight of 525.03 g/mol. Its IUPAC name is 4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile
• PubChem CID: 168964240
• Molecular Formula: C23H27ClF2N6O2S
• Molecular Weight: 525.03 g/mol
• Exact Mass: 524.16
• IUPAC Name: 4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile
• SMILES: CN(SN1CCC(n2ncc(NCC3COCCC3(F)F)c(Cl)c2=O)CC1)c1ccc(C#N)cc1
• InChI: InChI=1S/C23H27ClF2N6O2S/c1-30(18-4-2-16(12-27)3-5-18)35-31-9-6-19(7-10-31)32-22(33)21(24)20(14-29-32)28-13-17-15-34-11-8-23(17,25)26/h2-5,14,17,19,28H,6-11,13,15H2,1H3
• InChIKey: HVOWKTBXZLRVER-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 86.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.03
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile?

The IUPAC name of 4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile (CID 168964240) is 4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile.

What is the SMILES notation for 4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile?

The canonical SMILES for 4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile is CN(SN1CCC(n2ncc(NCC3COCCC3(F)F)c(Cl)c2=O)CC1)c1ccc(C#N)cc1.

What is the InChIKey of 4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile?

The InChIKey is HVOWKTBXZLRVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF2N6O2S/c1-30(18-4-2-16(12-27)3-5-18)35-31-9-6-19(7-10-31)32-22(33)21(24)20(14-29-32)28-13-17-15-34-11-8-23(17,25)26/h2-5,14,17,19,28H,6-11,13,15H2,1H3.

What are the key properties of 4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile?

4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile has a molecular weight of 525.03 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile is sourced from PubChem (CID 168964240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).