tert-butyl N-[1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-8-methyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate

C39H39ClF2N6O6S — CID 154628992

About tert-butyl N-[1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-8-methyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate

tert-butyl N-[1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-8-methyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 154628992) has the molecular formula C39H39ClF2N6O6S and a molecular weight of 793.29 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-8-methyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-8-methyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
• PubChem CID: 154628992
• Molecular Formula: C39H39ClF2N6O6S
• Molecular Weight: 793.29 g/mol
• Exact Mass: 792.23
• IUPAC Name: tert-butyl N-[1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-8-methyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
• SMILES: COc1ccc(CN(c2nn(C)c3c(-n4c(C(Cc5cc(F)cc(F)c5)NC(=O)OC(C)(C)C)nc5c(C)cccc5c4=O)ccc(Cl)c23)S(C)(=O)=O)cc1
• InChI: InChI=1S/C39H39ClF2N6O6S/c1-22-9-8-10-28-33(22)44-35(30(43-38(50)54-39(2,3)4)19-24-17-25(41)20-26(42)18-24)48(37(28)49)31-16-15-29(40)32-34(31)46(5)45-36(32)47(55(7,51)52)21-23-11-13-27(53-6)14-12-23/h8-18,20,30H,19,21H2,1-7H3,(H,43,50)
• InChIKey: DRJUHXXISQVXPP-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 137.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.29
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-8-methyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-8-methyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate (CID 154628992) is tert-butyl N-[1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-8-methyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-8-methyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-8-methyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate is COc1ccc(CN(c2nn(C)c3c(-n4c(C(Cc5cc(F)cc(F)c5)NC(=O)OC(C)(C)C)nc5c(C)cccc5c4=O)ccc(Cl)c23)S(C)(=O)=O)cc1.

What is the InChIKey of tert-butyl N-[1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-8-methyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?

The InChIKey is DRJUHXXISQVXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39ClF2N6O6S/c1-22-9-8-10-28-33(22)44-35(30(43-38(50)54-39(2,3)4)19-24-17-25(41)20-26(42)18-24)48(37(28)49)31-16-15-29(40)32-34(31)46(5)45-36(32)47(55(7,51)52)21-23-11-13-27(53-6)14-12-23/h8-18,20,30H,19,21H2,1-7H3,(H,43,50).

What are the key properties of tert-butyl N-[1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-8-methyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?

tert-butyl N-[1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-8-methyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 793.29 g/mol, XLogP of 7.30, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-8-methyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 154628992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).