N-[3-chloro-4-[(E)-1-[2-[(5,5-difluoropiperidin-3-yl)amino]pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxyphenyl]-1,1-difluoromethanesulfinamide

C22H24ClF4N5O2S2 — CID 176963839

About N-[3-chloro-4-[(E)-1-[2-[(5,5-difluoropiperidin-3-yl)amino]pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxyphenyl]-1,1-difluoromethanesulfinamide

N-[3-chloro-4-[(E)-1-[2-[(5,5-difluoropiperidin-3-yl)amino]pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxyphenyl]-1,1-difluoromethanesulfinamide (PubChem CID 176963839) has the molecular formula C22H24ClF4N5O2S2 and a molecular weight of 566.05 g/mol. Its IUPAC name is N-[3-chloro-4-[(E)-1-[2-[(5,5-difluoropiperidin-3-yl)amino]pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxyphenyl]-1,1-difluoromethanesulfinamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(E)-1-[2-[(5,5-difluoropiperidin-3-yl)amino]pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxyphenyl]-1,1-difluoromethanesulfinamide
• PubChem CID: 176963839
• Molecular Formula: C22H24ClF4N5O2S2
• Molecular Weight: 566.05 g/mol
• Exact Mass: 565.10
• IUPAC Name: N-[3-chloro-4-[(E)-1-[2-[(5,5-difluoropiperidin-3-yl)amino]pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxyphenyl]-1,1-difluoromethanesulfinamide
• SMILES: C=C(C)S/C(=C(\C)Oc1ccc(NS(=O)C(F)F)cc1Cl)c1ccnc(NC2CNCC(F)(F)C2)n1
• InChI: InChI=1S/C22H24ClF4N5O2S2/c1-12(2)35-19(13(3)34-18-5-4-14(8-16(18)23)32-36(33)20(24)25)17-6-7-29-21(31-17)30-15-9-22(26,27)11-28-10-15/h4-8,15,20,28,32H,1,9-11H2,2-3H3,(H,29,30,31)/b19-13+
• InChIKey: SXGUSLHKDUBTAW-CPNJWEJPSA-N
• XLogP: 5.87
• TPSA: 88.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.05
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(E)-1-[2-[(5,5-difluoropiperidin-3-yl)amino]pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxyphenyl]-1,1-difluoromethanesulfinamide?

The IUPAC name of N-[3-chloro-4-[(E)-1-[2-[(5,5-difluoropiperidin-3-yl)amino]pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxyphenyl]-1,1-difluoromethanesulfinamide (CID 176963839) is N-[3-chloro-4-[(E)-1-[2-[(5,5-difluoropiperidin-3-yl)amino]pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxyphenyl]-1,1-difluoromethanesulfinamide.

What is the SMILES notation for N-[3-chloro-4-[(E)-1-[2-[(5,5-difluoropiperidin-3-yl)amino]pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxyphenyl]-1,1-difluoromethanesulfinamide?

The canonical SMILES for N-[3-chloro-4-[(E)-1-[2-[(5,5-difluoropiperidin-3-yl)amino]pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxyphenyl]-1,1-difluoromethanesulfinamide is C=C(C)S/C(=C(\C)Oc1ccc(NS(=O)C(F)F)cc1Cl)c1ccnc(NC2CNCC(F)(F)C2)n1.

What is the InChIKey of N-[3-chloro-4-[(E)-1-[2-[(5,5-difluoropiperidin-3-yl)amino]pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxyphenyl]-1,1-difluoromethanesulfinamide?

The InChIKey is SXGUSLHKDUBTAW-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H24ClF4N5O2S2/c1-12(2)35-19(13(3)34-18-5-4-14(8-16(18)23)32-36(33)20(24)25)17-6-7-29-21(31-17)30-15-9-22(26,27)11-28-10-15/h4-8,15,20,28,32H,1,9-11H2,2-3H3,(H,29,30,31)/b19-13+.

What are the key properties of N-[3-chloro-4-[(E)-1-[2-[(5,5-difluoropiperidin-3-yl)amino]pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxyphenyl]-1,1-difluoromethanesulfinamide?

N-[3-chloro-4-[(E)-1-[2-[(5,5-difluoropiperidin-3-yl)amino]pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxyphenyl]-1,1-difluoromethanesulfinamide has a molecular weight of 566.05 g/mol, XLogP of 5.87, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(E)-1-[2-[(5,5-difluoropiperidin-3-yl)amino]pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]oxyphenyl]-1,1-difluoromethanesulfinamide is sourced from PubChem (CID 176963839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).