5-[2-[2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[2-(3,5-difluorophenyl)-1-[[2-[5-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[3-(methyliminomethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C59H49F9N12O4 — CID 135215725

About 5-[2-[2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[2-(3,5-difluorophenyl)-1-[[2-[5-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[3-(methyliminomethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[2-(3,5-difluorophenyl)-1-[[2-[5-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[3-(methyliminomethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 135215725) has the molecular formula C59H49F9N12O4 and a molecular weight of 1161.10 g/mol. Its IUPAC name is 5-[2-[2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[2-(3,5-difluorophenyl)-1-[[2-[5-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[3-(methyliminomethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[2-(3,5-difluorophenyl)-1-[[2-[5-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[3-(methyliminomethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 135215725
• Molecular Formula: C59H49F9N12O4
• Molecular Weight: 1161.10 g/mol
• Exact Mass: 1160.39
• IUPAC Name: 5-[2-[2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[2-(3,5-difluorophenyl)-1-[[2-[5-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[3-(methyliminomethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: C/N=C/c1nn(CC(=O)NC(Cc2cc(F)c(-c3cnc(C(Cc4cc(F)cc(F)c4)NC(=O)Cn4nc5c(c4C(F)(F)F)CN(C)C5)c(-c4ccc(F)c(C(N)=O)c4)c3)c(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1CCC2
• InChI: InChI=1S/C59H49F9N12O4/c1-71-24-48-37-5-3-7-50(37)79(76-48)27-51(81)74-46(54-36(6-4-12-72-54)31-8-10-42(62)39(19-31)57(69)83)18-30-15-44(64)53(45(65)16-30)33-21-38(32-9-11-43(63)40(20-32)58(70)84)55(73-23-33)47(17-29-13-34(60)22-35(61)14-29)75-52(82)28-80-56(59(66,67)68)41-25-78(2)26-49(41)77-80/h4,6,8-16,19-24,46-47H,3,5,7,17-18,25-28H2,1-2H3,(H2,69,83)(H2,70,84)(H,74,81)(H,75,82)/b71-24+
• InChIKey: IJUIZZAVWOMQBX-QYQKVFFYSA-N
• XLogP: 8.60
• TPSA: 221.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.10
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[2-(3,5-difluorophenyl)-1-[[2-[5-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[3-(methyliminomethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[2-(3,5-difluorophenyl)-1-[[2-[5-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[3-(methyliminomethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 135215725) is 5-[2-[2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[2-(3,5-difluorophenyl)-1-[[2-[5-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[3-(methyliminomethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[2-(3,5-difluorophenyl)-1-[[2-[5-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[3-(methyliminomethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[2-(3,5-difluorophenyl)-1-[[2-[5-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[3-(methyliminomethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is C/N=C/c1nn(CC(=O)NC(Cc2cc(F)c(-c3cnc(C(Cc4cc(F)cc(F)c4)NC(=O)Cn4nc5c(c4C(F)(F)F)CN(C)C5)c(-c4ccc(F)c(C(N)=O)c4)c3)c(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1CCC2.

What is the InChIKey of 5-[2-[2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[2-(3,5-difluorophenyl)-1-[[2-[5-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[3-(methyliminomethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is IJUIZZAVWOMQBX-QYQKVFFYSA-N. The full InChI is InChI=1S/C59H49F9N12O4/c1-71-24-48-37-5-3-7-50(37)79(76-48)27-51(81)74-46(54-36(6-4-12-72-54)31-8-10-42(62)39(19-31)57(69)83)18-30-15-44(64)53(45(65)16-30)33-21-38(32-9-11-43(63)40(20-32)58(70)84)55(73-23-33)47(17-29-13-34(60)22-35(61)14-29)75-52(82)28-80-56(59(66,67)68)41-25-78(2)26-49(41)77-80/h4,6,8-16,19-24,46-47H,3,5,7,17-18,25-28H2,1-2H3,(H2,69,83)(H2,70,84)(H,74,81)(H,75,82)/b71-24+.

What are the key properties of 5-[2-[2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[2-(3,5-difluorophenyl)-1-[[2-[5-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[3-(methyliminomethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[2-(3,5-difluorophenyl)-1-[[2-[5-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[3-(methyliminomethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 1161.10 g/mol, XLogP of 8.60, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[4-[5-(3-carbamoyl-4-fluorophenyl)-6-[2-(3,5-difluorophenyl)-1-[[2-[5-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-3,5-difluorophenyl]-1-[[2-[3-(methyliminomethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 135215725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).