tert-butyl N-[(1S)-1-[4-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate

C37H39ClF5N5O4S — CID 164884452

About tert-butyl N-[(1S)-1-[4-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate

tert-butyl N-[(1S)-1-[4-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 164884452) has the molecular formula C37H39ClF5N5O4S and a molecular weight of 780.26 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[4-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
• PubChem CID: 164884452
• Molecular Formula: C37H39ClF5N5O4S
• Molecular Weight: 780.26 g/mol
• Exact Mass: 779.23
• IUPAC Name: tert-butyl N-[(1S)-1-[4-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)S(C)(=O)=O)c2c(c1-c1ccc(Cl)c3c(N)nn(CC(F)(F)F)c13)CCCC2
• InChI: InChI=1S/C37H39ClF5N5O4S/c1-35(2,3)52-34(49)46-28(17-20-15-21(39)18-22(40)16-20)31-29(25-11-12-26(38)30-32(25)48(47-33(30)44)19-37(41,42)43)24-10-8-7-9-23(24)27(45-31)13-14-36(4,5)53(6,50)51/h11-12,15-16,18,28H,7-10,17,19H2,1-6H3,(H2,44,47)(H,46,49)/t28-/m0/s1
• InChIKey: BQZRTVHTGIHZTO-NDEPHWFRSA-N
• XLogP: 8.04
• TPSA: 129.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.26
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-[4-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate (CID 164884452) is tert-butyl N-[(1S)-1-[4-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-[4-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-[4-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)S(C)(=O)=O)c2c(c1-c1ccc(Cl)c3c(N)nn(CC(F)(F)F)c13)CCCC2.

What is the InChIKey of tert-butyl N-[(1S)-1-[4-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?

The InChIKey is BQZRTVHTGIHZTO-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H39ClF5N5O4S/c1-35(2,3)52-34(49)46-28(17-20-15-21(39)18-22(40)16-20)31-29(25-11-12-26(38)30-32(25)48(47-33(30)44)19-37(41,42)43)24-10-8-7-9-23(24)27(45-31)13-14-36(4,5)53(6,50)51/h11-12,15-16,18,28H,7-10,17,19H2,1-6H3,(H2,44,47)(H,46,49)/t28-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-1-[4-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?

tert-butyl N-[(1S)-1-[4-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 780.26 g/mol, XLogP of 8.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-[4-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 164884452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).