tert-butyl N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfinamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]carbamate

C32H35F2N5O4S — CID 144693736

About tert-butyl N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfinamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]carbamate

tert-butyl N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfinamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]carbamate (PubChem CID 144693736) has the molecular formula C32H35F2N5O4S and a molecular weight of 623.73 g/mol. Its IUPAC name is tert-butyl N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfinamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfinamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]carbamate
• PubChem CID: 144693736
• Molecular Formula: C32H35F2N5O4S
• Molecular Weight: 623.73 g/mol
• Exact Mass: 623.24
• IUPAC Name: tert-butyl N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfinamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]carbamate
• SMILES: Cn1nc(NS(C)=O)c2cccc(-c3ccc(C#CC(C)(C)O)nc3C(Cc3cc(F)cc(F)c3)NC(=O)OC(C)(C)C)c21
• InChI: InChI=1S/C32H35F2N5O4S/c1-31(2,3)43-30(40)36-26(17-19-15-20(33)18-21(34)16-19)27-23(12-11-22(35-27)13-14-32(4,5)41)24-9-8-10-25-28(24)39(6)37-29(25)38-44(7)42/h8-12,15-16,18,26,41H,17H2,1-7H3,(H,36,40)(H,37,38)
• InChIKey: VONJWXKBWJFXIW-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 118.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.73
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfinamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfinamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]carbamate (CID 144693736) is tert-butyl N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfinamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfinamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfinamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]carbamate is Cn1nc(NS(C)=O)c2cccc(-c3ccc(C#CC(C)(C)O)nc3C(Cc3cc(F)cc(F)c3)NC(=O)OC(C)(C)C)c21.

What is the InChIKey of tert-butyl N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfinamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]carbamate?

The InChIKey is VONJWXKBWJFXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N5O4S/c1-31(2,3)43-30(40)36-26(17-19-15-20(33)18-21(34)16-19)27-23(12-11-22(35-27)13-14-32(4,5)41)24-9-8-10-25-28(24)39(6)37-29(25)38-44(7)42/h8-12,15-16,18,26,41H,17H2,1-7H3,(H,36,40)(H,37,38).

What are the key properties of tert-butyl N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfinamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]carbamate?

tert-butyl N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfinamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]carbamate has a molecular weight of 623.73 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfinamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]carbamate is sourced from PubChem (CID 144693736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).