N-[2-chloro-5-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)quinolin-6-yl]-3-pyridinyl]-1-[[2-chloro-5-[4-[(3-fluorophenyl)methyl-methylamino]quinolin-6-yl]-3-pyridinyl]-methylsulfonylamino]methanesulfonamide

C46H36Cl2F2N8O4S2 — CID 90803202

IUPACN-[2-chloro-5-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)quinolin-6-yl]-3-pyridinyl]-1-[[2-chloro-5-[4-[(3-fluorophenyl)methyl-methylamino]quinolin-6-yl]-3-pyridinyl]-methylsulfonylamino]methanesulfonamide
SMILESCN(Cc1cccc(F)c1)c1ccnc2ccc(-c3cnc(Cl)c(N(CS(=O)(=O)Nc4cc(-c5ccc6nccc(N7Cc8ccc(F)cc8C7)c6c5)cnc4Cl)S(C)(=O)=O)c3)cc12
InChIInChI=1S/C46H36Cl2F2N8O4S2/c1-56(24-28-4-3-5-35(49)16-28)42-12-14-51-39-10-8-30(18-37(39)42)33-21-44(46(48)54-23-33)58(63(2,59)60)27-64(61,62)55-41-20-32(22-53-45(41)47)29-7-11-40-38(19-29)43(13-15-52-40)57-25-31-6-9-36(50)17-34(31)26-57/h3-23,55H,24-27H2,1-2H3
InChIKeyICSXNXLVWSTUPG-UHFFFAOYSA-N
MW937.88 g/mol
LogP9.81
Rot. Bonds12

About N-[2-chloro-5-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)quinolin-6-yl]-3-pyridinyl]-1-[[2-chloro-5-[4-[(3-fluorophenyl)methyl-methylamino]quinolin-6-yl]-3-pyridinyl]-methylsulfonylamino]methanesulfonamide

N-[2-chloro-5-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)quinolin-6-yl]-3-pyridinyl]-1-[[2-chloro-5-[4-[(3-fluorophenyl)methyl-methylamino]quinolin-6-yl]-3-pyridinyl]-methylsulfonylamino]methanesulfonamide (PubChem CID 90803202) has the molecular formula C46H36Cl2F2N8O4S2 and a molecular weight of 937.88 g/mol. Its IUPAC name is N-[2-chloro-5-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)quinolin-6-yl]-3-pyridinyl]-1-[[2-chloro-5-[4-[(3-fluorophenyl)methyl-methylamino]quinolin-6-yl]-3-pyridinyl]-methylsulfonylamino]methanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)quinolin-6-yl]-3-pyridinyl]-1-[[2-chloro-5-[4-[(3-fluorophenyl)methyl-methylamino]quinolin-6-yl]-3-pyridinyl]-methylsulfonylamino]methanesulfonamide
PubChem CID90803202
Molecular FormulaC46H36Cl2F2N8O4S2
Molecular Weight937.88 g/mol
Exact Mass936.16
IUPAC NameN-[2-chloro-5-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)quinolin-6-yl]-3-pyridinyl]-1-[[2-chloro-5-[4-[(3-fluorophenyl)methyl-methylamino]quinolin-6-yl]-3-pyridinyl]-methylsulfonylamino]methanesulfonamide
SMILESCN(Cc1cccc(F)c1)c1ccnc2ccc(-c3cnc(Cl)c(N(CS(=O)(=O)Nc4cc(-c5ccc6nccc(N7Cc8ccc(F)cc8C7)c6c5)cnc4Cl)S(C)(=O)=O)c3)cc12
InChIInChI=1S/C46H36Cl2F2N8O4S2/c1-56(24-28-4-3-5-35(49)16-28)42-12-14-51-39-10-8-30(18-37(39)42)33-21-44(46(48)54-23-33)58(63(2,59)60)27-64(61,62)55-41-20-32(22-53-45(41)47)29-7-11-40-38(19-29)43(13-15-52-40)57-25-31-6-9-36(50)17-34(31)26-57/h3-23,55H,24-27H2,1-2H3
InChIKeyICSXNXLVWSTUPG-UHFFFAOYSA-N
XLogP9.81
TPSA141.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.88
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[2-chloro-5-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)quinolin-6-yl]-3-pyridinyl]-1-[[2-chloro-5-[4-[(3-fluorophenyl)methyl-methylamino]quinolin-6-yl]-3-pyridinyl]-methylsulfonylamino]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)quinolin-6-yl]-3-pyridinyl]-1-[[2-chloro-5-[4-[(3-fluorophenyl)methyl-methylamino]quinolin-6-yl]-3-pyridinyl]-methylsulfonylamino]methanesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)quinolin-6-yl]-3-pyridinyl]-1-[[2-chloro-5-[4-[(3-fluorophenyl)methyl-methylamino]quinolin-6-yl]-3-pyridinyl]-methylsulfonylamino]methanesulfonamide (CID 90803202) is N-[2-chloro-5-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)quinolin-6-yl]-3-pyridinyl]-1-[[2-chloro-5-[4-[(3-fluorophenyl)methyl-methylamino]quinolin-6-yl]-3-pyridinyl]-methylsulfonylamino]methanesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)quinolin-6-yl]-3-pyridinyl]-1-[[2-chloro-5-[4-[(3-fluorophenyl)methyl-methylamino]quinolin-6-yl]-3-pyridinyl]-methylsulfonylamino]methanesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)quinolin-6-yl]-3-pyridinyl]-1-[[2-chloro-5-[4-[(3-fluorophenyl)methyl-methylamino]quinolin-6-yl]-3-pyridinyl]-methylsulfonylamino]methanesulfonamide is CN(Cc1cccc(F)c1)c1ccnc2ccc(-c3cnc(Cl)c(N(CS(=O)(=O)Nc4cc(-c5ccc6nccc(N7Cc8ccc(F)cc8C7)c6c5)cnc4Cl)S(C)(=O)=O)c3)cc12.
What is the InChIKey of N-[2-chloro-5-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)quinolin-6-yl]-3-pyridinyl]-1-[[2-chloro-5-[4-[(3-fluorophenyl)methyl-methylamino]quinolin-6-yl]-3-pyridinyl]-methylsulfonylamino]methanesulfonamide?
The InChIKey is ICSXNXLVWSTUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36Cl2F2N8O4S2/c1-56(24-28-4-3-5-35(49)16-28)42-12-14-51-39-10-8-30(18-37(39)42)33-21-44(46(48)54-23-33)58(63(2,59)60)27-64(61,62)55-41-20-32(22-53-45(41)47)29-7-11-40-38(19-29)43(13-15-52-40)57-25-31-6-9-36(50)17-34(31)26-57/h3-23,55H,24-27H2,1-2H3.
What are the key properties of N-[2-chloro-5-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)quinolin-6-yl]-3-pyridinyl]-1-[[2-chloro-5-[4-[(3-fluorophenyl)methyl-methylamino]quinolin-6-yl]-3-pyridinyl]-methylsulfonylamino]methanesulfonamide?
N-[2-chloro-5-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)quinolin-6-yl]-3-pyridinyl]-1-[[2-chloro-5-[4-[(3-fluorophenyl)methyl-methylamino]quinolin-6-yl]-3-pyridinyl]-methylsulfonylamino]methanesulfonamide has a molecular weight of 937.88 g/mol, XLogP of 9.81, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)quinolin-6-yl]-3-pyridinyl]-1-[[2-chloro-5-[4-[(3-fluorophenyl)methyl-methylamino]quinolin-6-yl]-3-pyridinyl]-methylsulfonylamino]methanesulfonamide is sourced from PubChem (CID 90803202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).