tert-butyl (3S)-3-amino-4-[[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-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]oxybutanoate

C48H49ClF10N8O9S2 — CID 174085280

About tert-butyl (3S)-3-amino-4-[[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-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]oxybutanoate

tert-butyl (3S)-3-amino-4-[[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-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]oxybutanoate (PubChem CID 174085280) has the molecular formula C48H49ClF10N8O9S2 and a molecular weight of 1171.53 g/mol. Its IUPAC name is tert-butyl (3S)-3-amino-4-[[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-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]oxybutanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-amino-4-[[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-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]oxybutanoate
• PubChem CID: 174085280
• Molecular Formula: C48H49ClF10N8O9S2
• Molecular Weight: 1171.53 g/mol
• Exact Mass: 1170.26
• IUPAC Name: tert-butyl (3S)-3-amino-4-[[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-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]oxybutanoate
• SMILES: C[C@@H]1Cc2c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3nc(C#CC(C)(C)S(C)(=O)=O)ccc3-c3ccc(Cl)c4c(N(C(=O)OC[C@@H](N)CC(=O)OC(C)(C)C)S(C)(=O)=O)nn(CC(F)(F)F)c34)c2C1(F)F
• InChI: InChI=1S/C48H49ClF10N8O9S2/c1-24-15-32-40(48(57,58)59)63-65(41(32)47(24,55)56)21-35(68)62-34(18-25-16-26(50)19-27(51)17-25)38-30(10-9-29(61-38)13-14-45(5,6)77(7,71)72)31-11-12-33(49)37-39(31)66(23-46(52,53)54)64-42(37)67(78(8,73)74)43(70)75-22-28(60)20-36(69)76-44(2,3)4/h9-12,16-17,19,24,28,34H,15,18,20-23,60H2,1-8H3,(H,62,68)/t24-,28+,34+/m1/s1
• InChIKey: VLRHDOSZVCOTHE-CGOXCFGHSA-N
• XLogP: 8.33
• TPSA: 227.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.53
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-amino-4-[[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-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]oxybutanoate?

The IUPAC name of tert-butyl (3S)-3-amino-4-[[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-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]oxybutanoate (CID 174085280) is tert-butyl (3S)-3-amino-4-[[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-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]oxybutanoate.

What is the SMILES notation for tert-butyl (3S)-3-amino-4-[[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-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]oxybutanoate?

The canonical SMILES for tert-butyl (3S)-3-amino-4-[[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-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]oxybutanoate is C[C@@H]1Cc2c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3nc(C#CC(C)(C)S(C)(=O)=O)ccc3-c3ccc(Cl)c4c(N(C(=O)OC[C@@H](N)CC(=O)OC(C)(C)C)S(C)(=O)=O)nn(CC(F)(F)F)c34)c2C1(F)F.

What is the InChIKey of tert-butyl (3S)-3-amino-4-[[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-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]oxybutanoate?

The InChIKey is VLRHDOSZVCOTHE-CGOXCFGHSA-N. The full InChI is InChI=1S/C48H49ClF10N8O9S2/c1-24-15-32-40(48(57,58)59)63-65(41(32)47(24,55)56)21-35(68)62-34(18-25-16-26(50)19-27(51)17-25)38-30(10-9-29(61-38)13-14-45(5,6)77(7,71)72)31-11-12-33(49)37-39(31)66(23-46(52,53)54)64-42(37)67(78(8,73)74)43(70)75-22-28(60)20-36(69)76-44(2,3)4/h9-12,16-17,19,24,28,34H,15,18,20-23,60H2,1-8H3,(H,62,68)/t24-,28+,34+/m1/s1.

What are the key properties of tert-butyl (3S)-3-amino-4-[[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-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]oxybutanoate?

tert-butyl (3S)-3-amino-4-[[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-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]oxybutanoate has a molecular weight of 1171.53 g/mol, XLogP of 8.33, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-amino-4-[[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-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]oxybutanoate is sourced from PubChem (CID 174085280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).