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

C26H31F3N8O3S — CID 67288349

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

1-ethyl-3-[5-[5-(hydrazinecarbonyl)-2-(1-propan-2-ylpiperidin-4-yl)oxy-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea (PubChem CID 67288349) has the molecular formula C26H31F3N8O3S and a molecular weight of 592.65 g/mol. Its IUPAC name is 1-ethyl-3-[5-[5-(hydrazinecarbonyl)-2-(1-propan-2-ylpiperidin-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-propan-2-ylpiperidin-4-yl)oxy-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
• PubChem CID: 67288349
• Molecular Formula: C26H31F3N8O3S
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.22
• IUPAC Name: 1-ethyl-3-[5-[5-(hydrazinecarbonyl)-2-(1-propan-2-ylpiperidin-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(C)C)CC2)cn1
• InChI: InChI=1S/C26H31F3N8O3S/c1-4-31-25(39)35-21-10-18(24-34-20(13-41-24)26(27,28)29)19(12-32-21)17-9-15(22(38)36-30)11-33-23(17)40-16-5-7-37(8-6-16)14(2)3/h9-14,16H,4-8,30H2,1-3H3,(H,36,38)(H2,31,32,35,39)
• InChIKey: VBXQQPAABSZRMF-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 147.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	4.28
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-propan-2-ylpiperidin-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-propan-2-ylpiperidin-4-yl)oxy-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea (CID 67288349) is 1-ethyl-3-[5-[5-(hydrazinecarbonyl)-2-(1-propan-2-ylpiperidin-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-propan-2-ylpiperidin-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-propan-2-ylpiperidin-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(C)C)CC2)cn1.

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

The InChIKey is VBXQQPAABSZRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N8O3S/c1-4-31-25(39)35-21-10-18(24-34-20(13-41-24)26(27,28)29)19(12-32-21)17-9-15(22(38)36-30)11-33-23(17)40-16-5-7-37(8-6-16)14(2)3/h9-14,16H,4-8,30H2,1-3H3,(H,36,38)(H2,31,32,35,39).

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

1-ethyl-3-[5-[5-(hydrazinecarbonyl)-2-(1-propan-2-ylpiperidin-4-yl)oxy-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea has a molecular weight of 592.65 g/mol, XLogP of 4.28, 8 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-propan-2-ylpiperidin-4-yl)oxy-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea is sourced from PubChem (CID 67288349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).