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

C39H38ClF3N6O6S — CID 142466439

About tert-butyl N-[1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-5-fluoro-7-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]-5-fluoro-7-methyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 142466439) has the molecular formula C39H38ClF3N6O6S and a molecular weight of 811.28 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-5-fluoro-7-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]-5-fluoro-7-methyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
• PubChem CID: 142466439
• Molecular Formula: C39H38ClF3N6O6S
• Molecular Weight: 811.28 g/mol
• Exact Mass: 810.22
• IUPAC Name: tert-butyl N-[1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-5-fluoro-7-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)nc5cc(C)cc(F)c5c4=O)ccc(Cl)c23)S(C)(=O)=O)cc1
• InChI: InChI=1S/C39H38ClF3N6O6S/c1-21-14-28(43)33-29(15-21)44-35(30(45-38(51)55-39(2,3)4)18-23-16-24(41)19-25(42)17-23)49(37(33)50)31-13-12-27(40)32-34(31)47(5)46-36(32)48(56(7,52)53)20-22-8-10-26(54-6)11-9-22/h8-17,19,30H,18,20H2,1-7H3,(H,45,51)
• InChIKey: KQPJMVPEJAIRRM-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 137.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.28
LogP ≤ 5	7.43
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]-5-fluoro-7-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]-5-fluoro-7-methyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate (CID 142466439) is tert-butyl N-[1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-5-fluoro-7-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]-5-fluoro-7-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]-5-fluoro-7-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)nc5cc(C)cc(F)c5c4=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]-5-fluoro-7-methyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?

The InChIKey is KQPJMVPEJAIRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38ClF3N6O6S/c1-21-14-28(43)33-29(15-21)44-35(30(45-38(51)55-39(2,3)4)18-23-16-24(41)19-25(42)17-23)49(37(33)50)31-13-12-27(40)32-34(31)47(5)46-36(32)48(56(7,52)53)20-22-8-10-26(54-6)11-9-22/h8-17,19,30H,18,20H2,1-7H3,(H,45,51).

What are the key properties of tert-butyl N-[1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-5-fluoro-7-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]-5-fluoro-7-methyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 811.28 g/mol, XLogP of 7.43, 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]-5-fluoro-7-methyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 142466439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).