[1-[7-bromo-3-[4-chloro-1-(2,2-difluoroethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]indazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate

C35H28BrClF4N6O6S — CID 175157543

IUPAC[1-[7-bromo-3-[4-chloro-1-(2,2-difluoroethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]indazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate
SMILESCOc1ccc(CN(c2nn(CC(F)F)c3c(-n4c(C(Cc5cc(F)cc(F)c5)OC(N)=O)nc5cc(Br)ccc5c4=O)ccc(Cl)c23)S(C)(=O)=O)cc1
InChIInChI=1S/C35H28BrClF4N6O6S/c1-52-23-6-3-18(4-7-23)16-46(54(2,50)51)33-30-25(37)9-10-27(31(30)45(44-33)17-29(40)41)47-32(43-26-14-20(36)5-8-24(26)34(47)48)28(53-35(42)49)13-19-11-21(38)15-22(39)12-19/h3-12,14-15,28-29H,13,16-17H2,1-2H3,(H2,42,49)
InChIKeyBWSIBTIEOBKCNK-UHFFFAOYSA-N
MW852.06 g/mol
LogP7.05
Rot. Bonds12

About [1-[7-bromo-3-[4-chloro-1-(2,2-difluoroethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]indazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate

[1-[7-bromo-3-[4-chloro-1-(2,2-difluoroethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]indazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate (PubChem CID 175157543) has the molecular formula C35H28BrClF4N6O6S and a molecular weight of 852.06 g/mol. Its IUPAC name is [1-[7-bromo-3-[4-chloro-1-(2,2-difluoroethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]indazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate.

Molecular Properties

Compound Name[1-[7-bromo-3-[4-chloro-1-(2,2-difluoroethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]indazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate
PubChem CID175157543
Molecular FormulaC35H28BrClF4N6O6S
Molecular Weight852.06 g/mol
Exact Mass850.06
IUPAC Name[1-[7-bromo-3-[4-chloro-1-(2,2-difluoroethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]indazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate
SMILESCOc1ccc(CN(c2nn(CC(F)F)c3c(-n4c(C(Cc5cc(F)cc(F)c5)OC(N)=O)nc5cc(Br)ccc5c4=O)ccc(Cl)c23)S(C)(=O)=O)cc1
InChIInChI=1S/C35H28BrClF4N6O6S/c1-52-23-6-3-18(4-7-23)16-46(54(2,50)51)33-30-25(37)9-10-27(31(30)45(44-33)17-29(40)41)47-32(43-26-14-20(36)5-8-24(26)34(47)48)28(53-35(42)49)13-19-11-21(38)15-22(39)12-19/h3-12,14-15,28-29H,13,16-17H2,1-2H3,(H2,42,49)
InChIKeyBWSIBTIEOBKCNK-UHFFFAOYSA-N
XLogP7.05
TPSA151.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.06
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [1-[7-bromo-3-[4-chloro-1-(2,2-difluoroethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]indazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate with MolForge

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Related Compounds

[1-[7-bromo-3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate
CID 175163876
N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide
CID 142466201
[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-[4-(difluoromethyl)pyrimidin-2-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
CID 155285268
N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide;hydrochloride
CID 135371511
N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide;hydrochloride
CID 135372936
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
[1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-4-oxo-7-(2,2,3,3-tetrafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate
CID 175388942
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
N-[4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide
CID 146451125
[1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-7-(2-fluorophenoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate
CID 175379070
N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxo-7-(1H-pyrazol-5-yl)quinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 166590134
[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[1-[(4-methoxyphenyl)methyl]cyclopropyl]sulfonylamino]indazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
CID 135372751

Frequently Asked Questions

What is the IUPAC name of [1-[7-bromo-3-[4-chloro-1-(2,2-difluoroethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]indazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate?
The IUPAC name of [1-[7-bromo-3-[4-chloro-1-(2,2-difluoroethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]indazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate (CID 175157543) is [1-[7-bromo-3-[4-chloro-1-(2,2-difluoroethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]indazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate.
What is the SMILES notation for [1-[7-bromo-3-[4-chloro-1-(2,2-difluoroethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]indazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate?
The canonical SMILES for [1-[7-bromo-3-[4-chloro-1-(2,2-difluoroethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]indazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate is COc1ccc(CN(c2nn(CC(F)F)c3c(-n4c(C(Cc5cc(F)cc(F)c5)OC(N)=O)nc5cc(Br)ccc5c4=O)ccc(Cl)c23)S(C)(=O)=O)cc1.
What is the InChIKey of [1-[7-bromo-3-[4-chloro-1-(2,2-difluoroethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]indazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate?
The InChIKey is BWSIBTIEOBKCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28BrClF4N6O6S/c1-52-23-6-3-18(4-7-23)16-46(54(2,50)51)33-30-25(37)9-10-27(31(30)45(44-33)17-29(40)41)47-32(43-26-14-20(36)5-8-24(26)34(47)48)28(53-35(42)49)13-19-11-21(38)15-22(39)12-19/h3-12,14-15,28-29H,13,16-17H2,1-2H3,(H2,42,49).
What are the key properties of [1-[7-bromo-3-[4-chloro-1-(2,2-difluoroethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]indazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate?
[1-[7-bromo-3-[4-chloro-1-(2,2-difluoroethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]indazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate has a molecular weight of 852.06 g/mol, XLogP of 7.05, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[7-bromo-3-[4-chloro-1-(2,2-difluoroethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]indazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate is sourced from PubChem (CID 175157543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).