[(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

C34H28Cl2F2N6O6S — CID 135371886

IUPAC[(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
SMILESCOc1ccc(CCS(=O)(=O)Nc2nn(C)c3c(-n4c([C@H](Cc5cc(F)cc(F)c5)NC(=O)O)nc5cccc(Cl)c5c4=O)ccc(Cl)c23)cc1
InChIInChI=1S/C34H28Cl2F2N6O6S/c1-43-30-27(11-10-24(36)29(30)31(41-43)42-51(48,49)13-12-18-6-8-22(50-2)9-7-18)44-32(39-25-5-3-4-23(35)28(25)33(44)45)26(40-34(46)47)16-19-14-20(37)17-21(38)15-19/h3-11,14-15,17,26,40H,12-13,16H2,1-2H3,(H,41,42)(H,46,47)/t26-/m0/s1
InChIKeyJZUAFCCLRZPTPM-SANMLTNESA-N
MW757.60 g/mol
LogP6.40
Rot. Bonds11

About [(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

[(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 (PubChem CID 135371886) has the molecular formula C34H28Cl2F2N6O6S and a molecular weight of 757.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID135371886
Molecular FormulaC34H28Cl2F2N6O6S
Molecular Weight757.60 g/mol
Exact Mass756.11
IUPAC Name[(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
SMILESCOc1ccc(CCS(=O)(=O)Nc2nn(C)c3c(-n4c([C@H](Cc5cc(F)cc(F)c5)NC(=O)O)nc5cccc(Cl)c5c4=O)ccc(Cl)c23)cc1
InChIInChI=1S/C34H28Cl2F2N6O6S/c1-43-30-27(11-10-24(36)29(30)31(41-43)42-51(48,49)13-12-18-6-8-22(50-2)9-7-18)44-32(39-25-5-3-4-23(35)28(25)33(44)45)26(40-34(46)47)16-19-14-20(37)17-21(38)15-19/h3-11,14-15,17,26,40H,12-13,16H2,1-2H3,(H,41,42)(H,46,47)/t26-/m0/s1
InChIKeyJZUAFCCLRZPTPM-SANMLTNESA-N
XLogP6.40
TPSA157.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.60
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Related Compounds

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-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide
CID 142466493
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-[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
[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[[1-[(4-methoxyphenyl)methyl]cyclopropyl]sulfonylamino]indazol-7-yl]-7-(2-fluorophenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
CID 146172284
[(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
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-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-methoxy-4-oxopyrido[3,2-d]pyrimidin-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 149166921
N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxo-7-(4-phenoxyphenyl)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 146000400
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
N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 166729261

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(CCS(=O)(=O)Nc2nn(C)c3c(-n4c([C@H](Cc5cc(F)cc(F)c5)NC(=O)O)nc5cccc(Cl)c5c4=O)ccc(Cl)c23)cc1.
What is the InChIKey of [(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?
The InChIKey is JZUAFCCLRZPTPM-SANMLTNESA-N. The full InChI is InChI=1S/C34H28Cl2F2N6O6S/c1-43-30-27(11-10-24(36)29(30)31(41-43)42-51(48,49)13-12-18-6-8-22(50-2)9-7-18)44-32(39-25-5-3-4-23(35)28(25)33(44)45)26(40-34(46)47)16-19-14-20(37)17-21(38)15-19/h3-11,14-15,17,26,40H,12-13,16H2,1-2H3,(H,41,42)(H,46,47)/t26-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 757.60 g/mol, XLogP of 6.40, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 135371886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).