N-[5-[5-amino-6-(4-fluoro-1H-inden-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide

C33H26F3N3O4S — CID 159355009

IUPACN-[5-[5-amino-6-(4-fluoro-1H-inden-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
SMILESCCC(=O)c1c(-c2ccc(F)cc2F)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(N)c(C4=Cc5c(F)cccc5C4)n3)cc12
InChIInChI=1S/C33H26F3N3O4S/c1-4-29(40)31-23-15-22(27-11-10-26(37)32(38-27)18-12-17-6-5-7-24(35)21(17)13-18)28(39(2)44(3,41)42)16-30(23)43-33(31)20-9-8-19(34)14-25(20)36/h5-11,13-16H,4,12,37H2,1-3H3
InChIKeyIJWOUCXHBULGRD-UHFFFAOYSA-N
MW617.65 g/mol
LogP7.25
Rot. Bonds7

About N-[5-[5-amino-6-(4-fluoro-1H-inden-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide

N-[5-[5-amino-6-(4-fluoro-1H-inden-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide (PubChem CID 159355009) has the molecular formula C33H26F3N3O4S and a molecular weight of 617.65 g/mol. Its IUPAC name is N-[5-[5-amino-6-(4-fluoro-1H-inden-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-[5-amino-6-(4-fluoro-1H-inden-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
PubChem CID159355009
Molecular FormulaC33H26F3N3O4S
Molecular Weight617.65 g/mol
Exact Mass617.16
IUPAC NameN-[5-[5-amino-6-(4-fluoro-1H-inden-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
SMILESCCC(=O)c1c(-c2ccc(F)cc2F)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(N)c(C4=Cc5c(F)cccc5C4)n3)cc12
InChIInChI=1S/C33H26F3N3O4S/c1-4-29(40)31-23-15-22(27-11-10-26(37)32(38-27)18-12-17-6-5-7-24(35)21(17)13-18)28(39(2)44(3,41)42)16-30(23)43-33(31)20-9-8-19(34)14-25(20)36/h5-11,13-16H,4,12,37H2,1-3H3
InChIKeyIJWOUCXHBULGRD-UHFFFAOYSA-N
XLogP7.25
TPSA106.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.65
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-[5-amino-6-(4-fluoro-1H-inden-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[5-(4-fluoro-1H-inden-2-yl)-6-oxo-1H-pyrazin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 159933088
N-[5-[5-ethenyl-6-(4-fluoro-1H-inden-2-yl)pyrazin-2-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 159790101
N-[2-(2,4-difluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 157225688
acetic acid;5-[6-(4-fluoro-1H-inden-2-yl)-5-hydroxy-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;5-(15-fluoro-9-oxo-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 159197548
N-[5-[3-(aminomethyl)phenyl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 157470829
1-[6-amino-5-bromo-2-(2,4-difluorophenyl)-1-benzofuran-3-yl]propan-1-one
CID 159319343
N-[2-(4-fluorophenyl)-5-(3-nitrophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 160863065
N-[5-[3-[1-(4-fluorophenyl)ethyl]-4-oxo-2H-pyrido[2,3-e][1,3]oxazin-6-yl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 161177168
5-(5,11-difluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;5-[5-(1-fluoro-2-hydroxyethyl)-6-(4-fluoro-1H-inden-2-yl)-2-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;propan-2-yl N-propan-2-yloxycarbonyliminocarbamate
CID 157469325
2-(2,4-difluorophenyl)-5-[15-fluoro-9-[(3-methylsulfonylazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 90341100
ethyl 3-[2-(4-fluoro-1H-indol-2-yl)-6-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3-pyridinyl]propanoate
CID 90333603
N-[5-(3-fluoro-4-methylphenyl)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 160593191

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-amino-6-(4-fluoro-1H-inden-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[5-[5-amino-6-(4-fluoro-1H-inden-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide (CID 159355009) is N-[5-[5-amino-6-(4-fluoro-1H-inden-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[5-[5-amino-6-(4-fluoro-1H-inden-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[5-[5-amino-6-(4-fluoro-1H-inden-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide is CCC(=O)c1c(-c2ccc(F)cc2F)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(N)c(C4=Cc5c(F)cccc5C4)n3)cc12.
What is the InChIKey of N-[5-[5-amino-6-(4-fluoro-1H-inden-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The InChIKey is IJWOUCXHBULGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N3O4S/c1-4-29(40)31-23-15-22(27-11-10-26(37)32(38-27)18-12-17-6-5-7-24(35)21(17)13-18)28(39(2)44(3,41)42)16-30(23)43-33(31)20-9-8-19(34)14-25(20)36/h5-11,13-16H,4,12,37H2,1-3H3.
What are the key properties of N-[5-[5-amino-6-(4-fluoro-1H-inden-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
N-[5-[5-amino-6-(4-fluoro-1H-inden-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide has a molecular weight of 617.65 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-amino-6-(4-fluoro-1H-inden-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 159355009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).