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

C33H33ClF5N5O4S — CID 134276002

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

tert-butyl N-[(1S)-1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 134276002) has the molecular formula C33H33ClF5N5O4S and a molecular weight of 726.17 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
• PubChem CID: 134276002
• Molecular Formula: C33H33ClF5N5O4S
• Molecular Weight: 726.17 g/mol
• Exact Mass: 725.19
• IUPAC Name: tert-butyl N-[(1S)-1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-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)ccc1-c1ccc(Cl)c2c(N)nn(CC(F)(F)F)c12
• InChI: InChI=1S/C33H33ClF5N5O4S/c1-31(2,3)48-30(45)42-25(15-18-13-19(35)16-20(36)14-18)27-22(8-7-21(41-27)11-12-32(4,5)49(6,46)47)23-9-10-24(34)26-28(23)44(43-29(26)40)17-33(37,38)39/h7-10,13-14,16,25H,15,17H2,1-6H3,(H2,40,43)(H,42,45)/t25-/m0/s1
• InChIKey: JNMFOBAUBYZHMB-VWLOTQADSA-N
• XLogP: 7.16
• TPSA: 129.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.17
LogP ≤ 5	7.16
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-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate (CID 134276002) is tert-butyl N-[(1S)-1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(1S)-1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-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)ccc1-c1ccc(Cl)c2c(N)nn(CC(F)(F)F)c12.

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

The InChIKey is JNMFOBAUBYZHMB-VWLOTQADSA-N. The full InChI is InChI=1S/C33H33ClF5N5O4S/c1-31(2,3)48-30(45)42-25(15-18-13-19(35)16-20(36)14-18)27-22(8-7-21(41-27)11-12-32(4,5)49(6,46)47)23-9-10-24(34)26-28(23)44(43-29(26)40)17-33(37,38)39/h7-10,13-14,16,25H,15,17H2,1-6H3,(H2,40,43)(H,42,45)/t25-/m0/s1.

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

tert-butyl N-[(1S)-1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 726.17 g/mol, XLogP of 7.16, 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-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 134276002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).