(E)-4-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(5S)-5-ethenyl-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-4-oxobut-2-enoic acid

C44H40ClF10N7O8S2 — CID 174067386

About (E)-4-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(5S)-5-ethenyl-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-4-oxobut-2-enoic acid

(E)-4-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(5S)-5-ethenyl-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-4-oxobut-2-enoic acid (PubChem CID 174067386) has the molecular formula C44H40ClF10N7O8S2 and a molecular weight of 1084.41 g/mol. Its IUPAC name is (E)-4-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(5S)-5-ethenyl-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(5S)-5-ethenyl-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-4-oxobut-2-enoic acid
• PubChem CID: 174067386
• Molecular Formula: C44H40ClF10N7O8S2
• Molecular Weight: 1084.41 g/mol
• Exact Mass: 1083.19
• IUPAC Name: (E)-4-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(5S)-5-ethenyl-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-4-oxobut-2-enoic acid
• SMILES: C=C[C@@H]1Cc2c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3nc(CCC(C)(C)S(C)(=O)=O)ccc3-c3ccc(Cl)c4c(N(C(=O)/C=C/C(=O)O)S(C)(=O)=O)nn(CC(F)(F)F)c34)c2C1(F)F
• InChI: InChI=1S/C44H40ClF10N7O8S2/c1-6-23-18-29-38(44(53,54)55)58-60(39(29)43(23,51)52)20-32(63)57-31(17-22-15-24(46)19-25(47)16-22)36-27(8-7-26(56-36)13-14-41(2,3)71(4,67)68)28-9-10-30(45)35-37(28)61(21-42(48,49)50)59-40(35)62(72(5,69)70)33(64)11-12-34(65)66/h6-12,15-16,19,23,31H,1,13-14,17-18,20-21H2,2-5H3,(H,57,63)(H,65,66)/b12-11+/t23-,31+/m1/s1
• InChIKey: QQXNETFUCYKVMM-BKDGPOCWSA-N
• XLogP: 8.05
• TPSA: 203.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.41
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(5S)-5-ethenyl-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-4-oxobut-2-enoic acid?

The IUPAC name of (E)-4-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(5S)-5-ethenyl-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-4-oxobut-2-enoic acid (CID 174067386) is (E)-4-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(5S)-5-ethenyl-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-4-oxobut-2-enoic acid.

What is the SMILES notation for (E)-4-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(5S)-5-ethenyl-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-4-oxobut-2-enoic acid?

The canonical SMILES for (E)-4-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(5S)-5-ethenyl-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-4-oxobut-2-enoic acid is C=C[C@@H]1Cc2c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3nc(CCC(C)(C)S(C)(=O)=O)ccc3-c3ccc(Cl)c4c(N(C(=O)/C=C/C(=O)O)S(C)(=O)=O)nn(CC(F)(F)F)c34)c2C1(F)F.

What is the InChIKey of (E)-4-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(5S)-5-ethenyl-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-4-oxobut-2-enoic acid?

The InChIKey is QQXNETFUCYKVMM-BKDGPOCWSA-N. The full InChI is InChI=1S/C44H40ClF10N7O8S2/c1-6-23-18-29-38(44(53,54)55)58-60(39(29)43(23,51)52)20-32(63)57-31(17-22-15-24(46)19-25(47)16-22)36-27(8-7-26(56-36)13-14-41(2,3)71(4,67)68)28-9-10-30(45)35-37(28)61(21-42(48,49)50)59-40(35)62(72(5,69)70)33(64)11-12-34(65)66/h6-12,15-16,19,23,31H,1,13-14,17-18,20-21H2,2-5H3,(H,57,63)(H,65,66)/b12-11+/t23-,31+/m1/s1.

What are the key properties of (E)-4-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(5S)-5-ethenyl-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-4-oxobut-2-enoic acid?

(E)-4-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(5S)-5-ethenyl-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-4-oxobut-2-enoic acid has a molecular weight of 1084.41 g/mol, XLogP of 8.05, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(5S)-5-ethenyl-6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 174067386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).