2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(3,3,3-trifluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide

C34H33ClF3N9O4S — CID 75203339

About 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(3,3,3-trifluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide

2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(3,3,3-trifluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 75203339) has the molecular formula C34H33ClF3N9O4S and a molecular weight of 756.21 g/mol. Its IUPAC name is 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(3,3,3-trifluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(3,3,3-trifluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 75203339
• Molecular Formula: C34H33ClF3N9O4S
• Molecular Weight: 756.21 g/mol
• Exact Mass: 755.20
• IUPAC Name: 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(3,3,3-trifluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide
• SMILES: O=C(Nc1nccs1)C(=O)N1CCC2(CCN(C(=O)c3ccc(Nc4nc(NC5(c6ccc(Cl)cc6)CC5)nc(OCCC(F)(F)F)n4)cc3)C2)C1
• InChI: InChI=1S/C34H33ClF3N9O4S/c35-23-5-3-22(4-6-23)33(9-10-33)45-29-42-28(43-30(44-29)51-17-13-34(36,37)38)40-24-7-1-21(2-8-24)26(49)46-15-11-32(19-46)12-16-47(20-32)27(50)25(48)41-31-39-14-18-52-31/h1-8,14,18H,9-13,15-17,19-20H2,(H,39,41,48)(H2,40,42,43,44,45)
• InChIKey: JBXUJPCSUZPSPS-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 154.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.21
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(3,3,3-trifluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(3,3,3-trifluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide (CID 75203339) is 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(3,3,3-trifluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(3,3,3-trifluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(3,3,3-trifluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide is O=C(Nc1nccs1)C(=O)N1CCC2(CCN(C(=O)c3ccc(Nc4nc(NC5(c6ccc(Cl)cc6)CC5)nc(OCCC(F)(F)F)n4)cc3)C2)C1.

What is the InChIKey of 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(3,3,3-trifluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is JBXUJPCSUZPSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClF3N9O4S/c35-23-5-3-22(4-6-23)33(9-10-33)45-29-42-28(43-30(44-29)51-17-13-34(36,37)38)40-24-7-1-21(2-8-24)26(49)46-15-11-32(19-46)12-16-47(20-32)27(50)25(48)41-31-39-14-18-52-31/h1-8,14,18H,9-13,15-17,19-20H2,(H,39,41,48)(H2,40,42,43,44,45).

What are the key properties of 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(3,3,3-trifluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide?

2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(3,3,3-trifluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 756.21 g/mol, XLogP of 5.86, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(3,3,3-trifluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 75203339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).