methyl 2-[[[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]-methylamino]acetate

C44H45ClF10N8O8S2 — CID 174109615

About methyl 2-[[[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]-methylamino]acetate

methyl 2-[[[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]-methylamino]acetate (PubChem CID 174109615) has the molecular formula C44H45ClF10N8O8S2 and a molecular weight of 1103.46 g/mol. Its IUPAC name is methyl 2-[[[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]-methylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]-methylamino]acetate
• PubChem CID: 174109615
• Molecular Formula: C44H45ClF10N8O8S2
• Molecular Weight: 1103.46 g/mol
• Exact Mass: 1102.23
• IUPAC Name: methyl 2-[[[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]-methylamino]acetate
• SMILES: COC(=O)CN(C)C(=O)N(c1nn(CC(F)(F)F)c2c(-c3ccc(CCC(C)(C)S(C)(=O)=O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@H](C)C4)ccc(Cl)c12)S(C)(=O)=O
• InChI: InChI=1S/C44H45ClF10N8O8S2/c1-22-14-29-37(44(53,54)55)58-61(38(29)43(22,51)52)19-32(64)57-31(17-23-15-24(46)18-25(47)16-23)35-27(9-8-26(56-35)12-13-41(2,3)72(6,67)68)28-10-11-30(45)34-36(28)62(21-42(48,49)50)59-39(34)63(73(7,69)70)40(66)60(4)20-33(65)71-5/h8-11,15-16,18,22,31H,12-14,17,19-21H2,1-7H3,(H,57,64)/t22-,31+/m1/s1
• InChIKey: FSNREWSUMVJCJT-UVDDSOTQSA-N
• XLogP: 7.94
• TPSA: 195.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.46
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]-methylamino]acetate?

The IUPAC name of methyl 2-[[[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]-methylamino]acetate (CID 174109615) is methyl 2-[[[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]-methylamino]acetate.

What is the SMILES notation for methyl 2-[[[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]-methylamino]acetate?

The canonical SMILES for methyl 2-[[[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]-methylamino]acetate is COC(=O)CN(C)C(=O)N(c1nn(CC(F)(F)F)c2c(-c3ccc(CCC(C)(C)S(C)(=O)=O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@H](C)C4)ccc(Cl)c12)S(C)(=O)=O.

What is the InChIKey of methyl 2-[[[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]-methylamino]acetate?

The InChIKey is FSNREWSUMVJCJT-UVDDSOTQSA-N. The full InChI is InChI=1S/C44H45ClF10N8O8S2/c1-22-14-29-37(44(53,54)55)58-61(38(29)43(22,51)52)19-32(64)57-31(17-23-15-24(46)18-25(47)16-23)35-27(9-8-26(56-35)12-13-41(2,3)72(6,67)68)28-10-11-30(45)34-36(28)62(21-42(48,49)50)59-39(34)63(73(7,69)70)40(66)60(4)20-33(65)71-5/h8-11,15-16,18,22,31H,12-14,17,19-21H2,1-7H3,(H,57,64)/t22-,31+/m1/s1.

What are the key properties of methyl 2-[[[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]-methylamino]acetate?

methyl 2-[[[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]-methylamino]acetate has a molecular weight of 1103.46 g/mol, XLogP of 7.94, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]-methylamino]acetate is sourced from PubChem (CID 174109615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).