N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide

C28H30F2N6O3S — CID 59011650

About N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide

N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide (PubChem CID 59011650) has the molecular formula C28H30F2N6O3S and a molecular weight of 568.65 g/mol. Its IUPAC name is N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide
• PubChem CID: 59011650
• Molecular Formula: C28H30F2N6O3S
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.21
• IUPAC Name: N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide
• SMILES: CN1CCC(N(C)C(=O)Nc2cc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4F)cc3F)ccn2)CC1
• InChI: InChI=1S/C28H30F2N6O3S/c1-35-13-10-20(11-14-35)36(2)28(38)33-25-17-21(9-12-31-25)39-24-8-7-19(16-23(24)30)32-27(40)34-26(37)15-18-5-3-4-6-22(18)29/h3-9,12,16-17,20H,10-11,13-15H2,1-2H3,(H,31,33,38)(H2,32,34,37,40)
• InChIKey: XOVKOUCRSPXJRK-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 98.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide?

The IUPAC name of N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide (CID 59011650) is N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide.

What is the SMILES notation for N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide?

The canonical SMILES for N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide is CN1CCC(N(C)C(=O)Nc2cc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4F)cc3F)ccn2)CC1.

What is the InChIKey of N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide?

The InChIKey is XOVKOUCRSPXJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O3S/c1-35-13-10-20(11-14-35)36(2)28(38)33-25-17-21(9-12-31-25)39-24-8-7-19(16-23(24)30)32-27(40)34-26(37)15-18-5-3-4-6-22(18)29/h3-9,12,16-17,20H,10-11,13-15H2,1-2H3,(H,31,33,38)(H2,32,34,37,40).

What are the key properties of N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide?

N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide has a molecular weight of 568.65 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide is sourced from PubChem (CID 59011650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).