1-ethyl-3-[5-[5-(hydrazinecarbonyl)-2-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea

C24H27F3N8O3S — CID 67289022

About 1-ethyl-3-[5-[5-(hydrazinecarbonyl)-2-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea

1-ethyl-3-[5-[5-(hydrazinecarbonyl)-2-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea (PubChem CID 67289022) has the molecular formula C24H27F3N8O3S and a molecular weight of 564.59 g/mol. Its IUPAC name is 1-ethyl-3-[5-[5-(hydrazinecarbonyl)-2-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[5-[5-(hydrazinecarbonyl)-2-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
• PubChem CID: 67289022
• Molecular Formula: C24H27F3N8O3S
• Molecular Weight: 564.59 g/mol
• Exact Mass: 564.19
• IUPAC Name: 1-ethyl-3-[5-[5-(hydrazinecarbonyl)-2-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
• SMILES: CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(C(=O)NN)cnc2OC2CCN(C)CC2)cn1
• InChI: InChI=1S/C24H27F3N8O3S/c1-3-29-23(37)33-19-9-16(22-32-18(12-39-22)24(25,26)27)17(11-30-19)15-8-13(20(36)34-28)10-31-21(15)38-14-4-6-35(2)7-5-14/h8-12,14H,3-7,28H2,1-2H3,(H,34,36)(H2,29,30,33,37)
• InChIKey: ABWIHNQRMKYFHC-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 147.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.59
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[5-(hydrazinecarbonyl)-2-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?

The IUPAC name of 1-ethyl-3-[5-[5-(hydrazinecarbonyl)-2-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea (CID 67289022) is 1-ethyl-3-[5-[5-(hydrazinecarbonyl)-2-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea.

What is the SMILES notation for 1-ethyl-3-[5-[5-(hydrazinecarbonyl)-2-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?

The canonical SMILES for 1-ethyl-3-[5-[5-(hydrazinecarbonyl)-2-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(C(=O)NN)cnc2OC2CCN(C)CC2)cn1.

What is the InChIKey of 1-ethyl-3-[5-[5-(hydrazinecarbonyl)-2-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?

The InChIKey is ABWIHNQRMKYFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N8O3S/c1-3-29-23(37)33-19-9-16(22-32-18(12-39-22)24(25,26)27)17(11-30-19)15-8-13(20(36)34-28)10-31-21(15)38-14-4-6-35(2)7-5-14/h8-12,14H,3-7,28H2,1-2H3,(H,34,36)(H2,29,30,33,37).

What are the key properties of 1-ethyl-3-[5-[5-(hydrazinecarbonyl)-2-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?

1-ethyl-3-[5-[5-(hydrazinecarbonyl)-2-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea has a molecular weight of 564.59 g/mol, XLogP of 3.50, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[5-[5-(hydrazinecarbonyl)-2-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea is sourced from PubChem (CID 67289022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).