[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carbonyl] 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylate

C45H36F4N8O11S4 — CID 87417288

About [2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carbonyl] 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylate

[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carbonyl] 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylate (PubChem CID 87417288) has the molecular formula C45H36F4N8O11S4 and a molecular weight of 1069.09 g/mol. Its IUPAC name is [2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carbonyl] 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: [2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carbonyl] 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylate
• PubChem CID: 87417288
• Molecular Formula: C45H36F4N8O11S4
• Molecular Weight: 1069.09 g/mol
• Exact Mass: 1068.13
• IUPAC Name: [2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carbonyl] 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylate
• SMILES: O=C(Nc1nc(C(=O)OC(=O)c2nc(NC(=O)Nc3ccc(C(F)(F)F)cc3C(=O)C3CCCC3)sc2S(=O)(=O)c2ccccn2)c(S(=O)(=O)c2ccccn2)s1)Nc1ccc(F)cc1C(=O)C1CCCC1
• InChI: InChI=1S/C45H36F4N8O11S4/c46-26-16-18-30(28(22-26)36(59)24-11-3-4-12-24)53-42(63)57-44-55-34(40(70-44)72(66,67)32-14-6-8-20-51-32)38(61)68-37(60)33-39(71(64,65)31-13-5-7-19-50-31)69-43(54-33)56-41(62)52-29-17-15-25(45(47,48)49)21-27(29)35(58)23-9-1-2-10-23/h5-8,13-24H,1-4,9-12H2,(H2,52,54,56,62)(H2,53,55,57,63)
• InChIKey: RMABQVWYHQCBMS-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 279.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.09
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carbonyl] 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylate?

The IUPAC name of [2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carbonyl] 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylate (CID 87417288) is [2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carbonyl] 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylate.

What is the SMILES notation for [2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carbonyl] 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylate?

The canonical SMILES for [2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carbonyl] 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylate is O=C(Nc1nc(C(=O)OC(=O)c2nc(NC(=O)Nc3ccc(C(F)(F)F)cc3C(=O)C3CCCC3)sc2S(=O)(=O)c2ccccn2)c(S(=O)(=O)c2ccccn2)s1)Nc1ccc(F)cc1C(=O)C1CCCC1.

What is the InChIKey of [2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carbonyl] 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylate?

The InChIKey is RMABQVWYHQCBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36F4N8O11S4/c46-26-16-18-30(28(22-26)36(59)24-11-3-4-12-24)53-42(63)57-44-55-34(40(70-44)72(66,67)32-14-6-8-20-51-32)38(61)68-37(60)33-39(71(64,65)31-13-5-7-19-50-31)69-43(54-33)56-41(62)52-29-17-15-25(45(47,48)49)21-27(29)35(58)23-9-1-2-10-23/h5-8,13-24H,1-4,9-12H2,(H2,52,54,56,62)(H2,53,55,57,63).

What are the key properties of [2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carbonyl] 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylate?

[2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carbonyl] 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylate has a molecular weight of 1069.09 g/mol, XLogP of 9.24, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-(cyclopentanecarbonyl)-4-fluorophenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carbonyl] 2-[[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 87417288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).