N-[3-[[5-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]-1-[5-fluoro-6-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]isoquinolin-1-yl]methanesulfonamide

C37H28F2N8O6S2 — CID 155328463

IUPACN-[3-[[5-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]-1-[5-fluoro-6-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]isoquinolin-1-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(Nc2ncc(-c3ccc4c(CS(=O)(=O)Nc5cccc(Nc6ncc(-c7cc8cc(F)ccc8[nH]7)o6)c5)nccc4c3F)o2)c1
InChIInChI=1S/C37H28F2N8O6S2/c1-54(48,49)46-25-6-2-4-23(16-25)43-36-41-18-33(52-36)29-10-9-27-28(35(29)39)12-13-40-32(27)20-55(50,51)47-26-7-3-5-24(17-26)44-37-42-19-34(53-37)31-15-21-14-22(38)8-11-30(21)45-31/h2-19,45-47H,20H2,1H3,(H,41,43)(H,42,44)
InChIKeyPKZHYJTVILJIKR-UHFFFAOYSA-N
MW782.81 g/mol
LogP8.10
Rot. Bonds12

About N-[3-[[5-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]-1-[5-fluoro-6-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]isoquinolin-1-yl]methanesulfonamide

N-[3-[[5-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]-1-[5-fluoro-6-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]isoquinolin-1-yl]methanesulfonamide (PubChem CID 155328463) has the molecular formula C37H28F2N8O6S2 and a molecular weight of 782.81 g/mol. Its IUPAC name is N-[3-[[5-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]-1-[5-fluoro-6-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]isoquinolin-1-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[5-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]-1-[5-fluoro-6-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]isoquinolin-1-yl]methanesulfonamide
PubChem CID155328463
Molecular FormulaC37H28F2N8O6S2
Molecular Weight782.81 g/mol
Exact Mass782.15
IUPAC NameN-[3-[[5-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]-1-[5-fluoro-6-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]isoquinolin-1-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(Nc2ncc(-c3ccc4c(CS(=O)(=O)Nc5cccc(Nc6ncc(-c7cc8cc(F)ccc8[nH]7)o6)c5)nccc4c3F)o2)c1
InChIInChI=1S/C37H28F2N8O6S2/c1-54(48,49)46-25-6-2-4-23(16-25)43-36-41-18-33(52-36)29-10-9-27-28(35(29)39)12-13-40-32(27)20-55(50,51)47-26-7-3-5-24(17-26)44-37-42-19-34(53-37)31-15-21-14-22(38)8-11-30(21)45-31/h2-19,45-47H,20H2,1H3,(H,41,43)(H,42,44)
InChIKeyPKZHYJTVILJIKR-UHFFFAOYSA-N
XLogP8.10
TPSA197.14 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.81
LogP ≤ 58.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze N-[3-[[5-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]-1-[5-fluoro-6-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]isoquinolin-1-yl]methanesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-fluoro-2-(2-((3-(methylsulfonamido)phenyl)amino)oxazol-5-yl)-1H-indole-1-carboxylate
CID 71060416
N-[3-[[5-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide
CID 71079319
N-[3-[[5-(6-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide
CID 71079320
N-[3-[[5-(5-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide
CID 71472062
N-[3-[[5-(4-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide
CID 71472063
N-[3-[[5-(3-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide
CID 71472064
N-[3-[[5-(1-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide
CID 71472147
N-[3-[[5-(8-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide
CID 71472148
N-[3-[[5-(7-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide
CID 71472149
N-[3-[[5-(5-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]amino]phenyl]-1-phenylmethanesulfonamide
CID 89698271
N-[3-[[5-(7-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]-1-phenylmethanesulfonamide
CID 89698272
N-[3-[[5-(6-fluoro-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide
CID 147462767

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]-1-[5-fluoro-6-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]isoquinolin-1-yl]methanesulfonamide?
The IUPAC name of N-[3-[[5-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]-1-[5-fluoro-6-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]isoquinolin-1-yl]methanesulfonamide (CID 155328463) is N-[3-[[5-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]-1-[5-fluoro-6-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]isoquinolin-1-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[[5-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]-1-[5-fluoro-6-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]isoquinolin-1-yl]methanesulfonamide?
The canonical SMILES for N-[3-[[5-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]-1-[5-fluoro-6-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]isoquinolin-1-yl]methanesulfonamide is CS(=O)(=O)Nc1cccc(Nc2ncc(-c3ccc4c(CS(=O)(=O)Nc5cccc(Nc6ncc(-c7cc8cc(F)ccc8[nH]7)o6)c5)nccc4c3F)o2)c1.
What is the InChIKey of N-[3-[[5-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]-1-[5-fluoro-6-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]isoquinolin-1-yl]methanesulfonamide?
The InChIKey is PKZHYJTVILJIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28F2N8O6S2/c1-54(48,49)46-25-6-2-4-23(16-25)43-36-41-18-33(52-36)29-10-9-27-28(35(29)39)12-13-40-32(27)20-55(50,51)47-26-7-3-5-24(17-26)44-37-42-19-34(53-37)31-15-21-14-22(38)8-11-30(21)45-31/h2-19,45-47H,20H2,1H3,(H,41,43)(H,42,44).
What are the key properties of N-[3-[[5-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]-1-[5-fluoro-6-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]isoquinolin-1-yl]methanesulfonamide?
N-[3-[[5-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]-1-[5-fluoro-6-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]isoquinolin-1-yl]methanesulfonamide has a molecular weight of 782.81 g/mol, XLogP of 8.10, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(5-fluoro-1H-indol-2-yl)-1,3-oxazol-2-yl]amino]phenyl]-1-[5-fluoro-6-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]isoquinolin-1-yl]methanesulfonamide is sourced from PubChem (CID 155328463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).