tert-butyl (3R)-3-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate

C36H38ClF5N4O8S3 — CID 158858957

About tert-butyl (3R)-3-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate

tert-butyl (3R)-3-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate (PubChem CID 158858957) has the molecular formula C36H38ClF5N4O8S3 and a molecular weight of 881.36 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate
• PubChem CID: 158858957
• Molecular Formula: C36H38ClF5N4O8S3
• Molecular Weight: 881.36 g/mol
• Exact Mass: 880.15
• IUPAC Name: tert-butyl (3R)-3-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate
• SMILES: CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)S(C)(=O)=O)ccc1-c1ccc(Cl)c2c(N(S(C)(=O)=O)S(C)(=O)=O)nn(CC(F)(F)F)c12
• InChI: InChI=1S/C36H38ClF5N4O8S3/c1-34(2,3)54-29(47)18-22(15-21-16-23(38)19-24(39)17-21)31-26(10-9-25(43-31)13-14-35(4,5)55(6,48)49)27-11-12-28(37)30-32(27)45(20-36(40,41)42)44-33(30)46(56(7,50)51)57(8,52)53/h9-12,16-17,19,22H,15,18,20H2,1-8H3/t22-/m1/s1
• InChIKey: JZVDWYQJDWADIY-JOCHJYFZSA-N
• XLogP: 6.55
• TPSA: 162.67 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.36
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate?

The IUPAC name of tert-butyl (3R)-3-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate (CID 158858957) is tert-butyl (3R)-3-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate.

What is the SMILES notation for tert-butyl (3R)-3-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate?

The canonical SMILES for tert-butyl (3R)-3-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate is CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)S(C)(=O)=O)ccc1-c1ccc(Cl)c2c(N(S(C)(=O)=O)S(C)(=O)=O)nn(CC(F)(F)F)c12.

What is the InChIKey of tert-butyl (3R)-3-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate?

The InChIKey is JZVDWYQJDWADIY-JOCHJYFZSA-N. The full InChI is InChI=1S/C36H38ClF5N4O8S3/c1-34(2,3)54-29(47)18-22(15-21-16-23(38)19-24(39)17-21)31-26(10-9-25(43-31)13-14-35(4,5)55(6,48)49)27-11-12-28(37)30-32(27)45(20-36(40,41)42)44-33(30)46(56(7,50)51)57(8,52)53/h9-12,16-17,19,22H,15,18,20H2,1-8H3/t22-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate?

tert-butyl (3R)-3-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate has a molecular weight of 881.36 g/mol, XLogP of 6.55, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[3-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate is sourced from PubChem (CID 158858957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).