[(3R,4R)-4-[[(3aS,6aR)-2-[2-chloro-4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]pyrrolidin-3-yl] formate

C₃₁H₃₁ClF₅N₉O₅ — CID 155098726

About [(3R,4R)-4-[[(3aS,6aR)-2-[2-chloro-4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]pyrrolidin-3-yl] formate

[(3R,4R)-4-[[(3aS,6aR)-2-[2-chloro-4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]pyrrolidin-3-yl] formate (PubChem CID 155098726) has the molecular formula C₃₁H₃₁ClF₅N₉O₅ and a molecular weight of 740.09 g/mol. Its IUPAC name is [(3R,4R)-4-[[(3aS,6aR)-2-[2-chloro-4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]pyrrolidin-3-yl] formate.

Molecular Properties

• Compound Name: [(3R,4R)-4-[[(3aS,6aR)-2-[2-chloro-4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]pyrrolidin-3-yl] formate
• PubChem CID: 155098726
• Molecular Formula: C₃₁H₃₁ClF₅N₉O₅
• Molecular Weight: 740.09 g/mol
• Exact Mass: 739.21
• IUPAC Name: [(3R,4R)-4-[[(3aS,6aR)-2-[2-chloro-4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]pyrrolidin-3-yl] formate
• SMILES: Cn1c(-c2cn(C3CC3(F)F)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2C[C@H]3CN(C(=O)N[C@@H]4CNC[C@H]4OC=O)C[C@H]3C2)c(Cl)c1
• InChI: InChI=1S/C31H31ClF5N9O5/c1-43-22(19-13-46(24-5-30(24,33)34)42-25(19)31(35,36)37)7-39-26(43)27(48)40-17-2-3-18(20(32)4-17)28(49)44-9-15-11-45(12-16(15)10-44)29(50)41-21-6-38-8-23(21)51-14-47/h2-4,7,13-16,21,23-24,38H,5-6,8-12H2,1H3,(H,40,48)(H,41,50)/t15-,16+,21-,23-,24?/m1/s1
• InChIKey: VXBKALZOIVLDQN-PRJCYHQBSA-N
• XLogP: 3.02
• TPSA: 155.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.09
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[[(3aS,6aR)-2-[2-chloro-4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]pyrrolidin-3-yl] formate?

The IUPAC name of [(3R,4R)-4-[[(3aS,6aR)-2-[2-chloro-4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]pyrrolidin-3-yl] formate (CID 155098726) is [(3R,4R)-4-[[(3aS,6aR)-2-[2-chloro-4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]pyrrolidin-3-yl] formate.

What is the SMILES notation for [(3R,4R)-4-[[(3aS,6aR)-2-[2-chloro-4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]pyrrolidin-3-yl] formate?

The canonical SMILES for [(3R,4R)-4-[[(3aS,6aR)-2-[2-chloro-4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]pyrrolidin-3-yl] formate is Cn1c(-c2cn(C3CC3(F)F)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2C[C@H]3CN(C(=O)N[C@@H]4CNC[C@H]4OC=O)C[C@H]3C2)c(Cl)c1.

What is the InChIKey of [(3R,4R)-4-[[(3aS,6aR)-2-[2-chloro-4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]pyrrolidin-3-yl] formate?

The InChIKey is VXBKALZOIVLDQN-PRJCYHQBSA-N. The full InChI is InChI=1S/C31H31ClF5N9O5/c1-43-22(19-13-46(24-5-30(24,33)34)42-25(19)31(35,36)37)7-39-26(43)27(48)40-17-2-3-18(20(32)4-17)28(49)44-9-15-11-45(12-16(15)10-44)29(50)41-21-6-38-8-23(21)51-14-47/h2-4,7,13-16,21,23-24,38H,5-6,8-12H2,1H3,(H,40,48)(H,41,50)/t15-,16+,21-,23-,24?/m1/s1.

What are the key properties of [(3R,4R)-4-[[(3aS,6aR)-2-[2-chloro-4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]pyrrolidin-3-yl] formate?

[(3R,4R)-4-[[(3aS,6aR)-2-[2-chloro-4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]pyrrolidin-3-yl] formate has a molecular weight of 740.09 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-4-[[(3aS,6aR)-2-[2-chloro-4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]pyrrolidin-3-yl] formate is sourced from PubChem (CID 155098726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155098726 — identifiers, structure, computed properties (public domain)

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