tert-butyl N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinoxalin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate

C30H29ClF2N6O4S — CID 154628958

About tert-butyl N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinoxalin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate

tert-butyl N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinoxalin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 154628958) has the molecular formula C30H29ClF2N6O4S and a molecular weight of 643.12 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinoxalin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinoxalin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
• PubChem CID: 154628958
• Molecular Formula: C30H29ClF2N6O4S
• Molecular Weight: 643.12 g/mol
• Exact Mass: 642.16
• IUPAC Name: tert-butyl N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinoxalin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
• SMILES: Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3nc4ccccc4nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)OC(C)(C)C)c21
• InChI: InChI=1S/C30H29ClF2N6O4S/c1-30(2,3)43-29(40)36-23(14-16-12-17(32)15-18(33)13-16)26-25(34-21-8-6-7-9-22(21)35-26)19-10-11-20(31)24-27(19)39(4)37-28(24)38-44(5,41)42/h6-13,15,23H,14H2,1-5H3,(H,36,40)(H,37,38)/t23-/m0/s1
• InChIKey: ZMTGFTWTDIWINS-QHCPKHFHSA-N
• XLogP: 6.30
• TPSA: 128.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.12
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinoxalin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinoxalin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate (CID 154628958) is tert-butyl N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinoxalin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinoxalin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3nc4ccccc4nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)OC(C)(C)C)c21.

What is the InChIKey of tert-butyl N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinoxalin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?

The InChIKey is ZMTGFTWTDIWINS-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H29ClF2N6O4S/c1-30(2,3)43-29(40)36-23(14-16-12-17(32)15-18(33)13-16)26-25(34-21-8-6-7-9-22(21)35-26)19-10-11-20(31)24-27(19)39(4)37-28(24)38-44(5,41)42/h6-13,15,23H,14H2,1-5H3,(H,36,40)(H,37,38)/t23-/m0/s1.

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

tert-butyl N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinoxalin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 643.12 g/mol, XLogP of 6.30, 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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinoxalin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 154628958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).