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

C33H28BrClF2N6O4S — CID 142466201

IUPACN-[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
SMILESCOc1ccc(CN(c2nn(C)c3c(-n4c(C(N)Cc5cc(F)cc(F)c5)nc5cccc(Br)c5c4=O)ccc(Cl)c23)S(C)(=O)=O)cc1
InChIInChI=1S/C33H28BrClF2N6O4S/c1-41-30-27(12-11-24(35)29(30)32(40-41)42(48(3,45)46)17-18-7-9-22(47-2)10-8-18)43-31(25(38)15-19-13-20(36)16-21(37)14-19)39-26-6-4-5-23(34)28(26)33(43)44/h4-14,16,25H,15,17,38H2,1-3H3
InChIKeyWWGVGLMAVBTNIA-UHFFFAOYSA-N
MW758.05 g/mol
LogP6.18
Rot. Bonds9

About 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

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 (PubChem CID 142466201) has the molecular formula C33H28BrClF2N6O4S and a molecular weight of 758.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID142466201
Molecular FormulaC33H28BrClF2N6O4S
Molecular Weight758.05 g/mol
Exact Mass756.07
IUPAC NameN-[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
SMILESCOc1ccc(CN(c2nn(C)c3c(-n4c(C(N)Cc5cc(F)cc(F)c5)nc5cccc(Br)c5c4=O)ccc(Cl)c23)S(C)(=O)=O)cc1
InChIInChI=1S/C33H28BrClF2N6O4S/c1-41-30-27(12-11-24(35)29(30)32(40-41)42(48(3,45)46)17-18-7-9-22(47-2)10-8-18)43-31(25(38)15-19-13-20(36)16-21(37)14-19)39-26-6-4-5-23(34)28(26)33(43)44/h4-14,16,25H,15,17,38H2,1-3H3
InChIKeyWWGVGLMAVBTNIA-UHFFFAOYSA-N
XLogP6.18
TPSA125.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.05
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
[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
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
N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-chloro-7-(4,4-difluorocyclohexyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-(3-methoxypropyl)indazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide
CID 176851893
[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
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
[(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-(3,3-difluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;tert-butyl N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-(3,3-difluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 165107490
[(1S)-1-[5-chloro-3-[4-chloro-3-[2-(4-methoxyphenyl)ethylsulfonylamino]-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
CID 135371886
N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-fluoro-7-methyl-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide
CID 135372666
N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-5-fluoro-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfinamide
CID 142466198

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN(c2nn(C)c3c(-n4c(C(N)Cc5cc(F)cc(F)c5)nc5cccc(Br)c5c4=O)ccc(Cl)c23)S(C)(=O)=O)cc1.
What is the InChIKey of 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?
The InChIKey is WWGVGLMAVBTNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28BrClF2N6O4S/c1-41-30-27(12-11-24(35)29(30)32(40-41)42(48(3,45)46)17-18-7-9-22(47-2)10-8-18)43-31(25(38)15-19-13-20(36)16-21(37)14-19)39-26-6-4-5-23(34)28(26)33(43)44/h4-14,16,25H,15,17,38H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 758.05 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142466201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).