tert-butyl N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate

C32H34ClF2N5O5S — CID 90376461

About tert-butyl N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate

tert-butyl N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 90376461) has the molecular formula C32H34ClF2N5O5S and a molecular weight of 674.17 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
• PubChem CID: 90376461
• Molecular Formula: C32H34ClF2N5O5S
• Molecular Weight: 674.17 g/mol
• Exact Mass: 673.19
• IUPAC Name: tert-butyl N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
• SMILES: Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3C(Cc3cc(F)cc(F)c3)NC(=O)OC(C)(C)C)c21
• InChI: InChI=1S/C32H34ClF2N5O5S/c1-31(2,3)45-30(41)37-25(16-18-14-19(34)17-20(35)15-18)27-22(9-8-21(36-27)12-13-32(4,5)42)23-10-11-24(33)26-28(23)40(6)38-29(26)39-46(7,43)44/h8-11,14-15,17,25,42H,16H2,1-7H3,(H,37,41)(H,38,39)
• InChIKey: UPYMAHSQMICSID-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 135.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.17
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
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-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate (CID 90376461) is tert-butyl N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-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-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate?

The InChIKey is UPYMAHSQMICSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClF2N5O5S/c1-31(2,3)45-30(41)37-25(16-18-14-19(34)17-20(35)15-18)27-22(9-8-21(36-27)12-13-32(4,5)42)23-10-11-24(33)26-28(23)40(6)38-29(26)39-46(7,43)44/h8-11,14-15,17,25,42H,16H2,1-7H3,(H,37,41)(H,38,39).

What are the key properties of tert-butyl N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate?

tert-butyl N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 674.17 g/mol, XLogP of 5.87, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 90376461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).