N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-(dimethylamino)ethylsulfanyl]-2-(oxan-4-ylamino)benzamide

C30H33F2N5O2S — CID 156869903

IUPACN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-(dimethylamino)ethylsulfanyl]-2-(oxan-4-ylamino)benzamide
SMILESCN(C)CCSc1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
InChIInChI=1S/C30H33F2N5O2S/c1-37(2)9-12-40-24-4-5-25(28(18-24)33-23-7-10-39-11-8-23)30(38)34-29-26-16-19(3-6-27(26)35-36-29)13-20-14-21(31)17-22(32)15-20/h3-6,14-18,23,33H,7-13H2,1-2H3,(H2,34,35,36,38)
InChIKeyQCAOGKWLNFBEQF-UHFFFAOYSA-N
MW565.69 g/mol
LogP5.93
Rot. Bonds10

About N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-(dimethylamino)ethylsulfanyl]-2-(oxan-4-ylamino)benzamide

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-(dimethylamino)ethylsulfanyl]-2-(oxan-4-ylamino)benzamide (PubChem CID 156869903) has the molecular formula C30H33F2N5O2S and a molecular weight of 565.69 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-(dimethylamino)ethylsulfanyl]-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-(dimethylamino)ethylsulfanyl]-2-(oxan-4-ylamino)benzamide
PubChem CID156869903
Molecular FormulaC30H33F2N5O2S
Molecular Weight565.69 g/mol
Exact Mass565.23
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-(dimethylamino)ethylsulfanyl]-2-(oxan-4-ylamino)benzamide
SMILESCN(C)CCSc1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
InChIInChI=1S/C30H33F2N5O2S/c1-37(2)9-12-40-24-4-5-25(28(18-24)33-23-7-10-39-11-8-23)30(38)34-29-26-16-19(3-6-27(26)35-36-29)13-20-14-21(31)17-22(32)15-20/h3-6,14-18,23,33H,7-13H2,1-2H3,(H2,34,35,36,38)
InChIKeyQCAOGKWLNFBEQF-UHFFFAOYSA-N
XLogP5.93
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.69
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-(dimethylamino)ethylsulfanyl]-2-(oxan-4-ylamino)benzamide 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-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzamide
CID 156869957
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl-methylamino]-2-(oxan-4-ylamino)benzamide
CID 156869877
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-(oxan-4-ylamino)benzamide
CID 68672191
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-[4-(trideuteriomethyl)piperazin-1-yl]benzamide
CID 146444351
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-2-ylbenzamide
CID 162486097
1-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-N-[2-(dimethylamino)ethyl]-2-(oxan-4-ylmethyl)benzene-1,4-dicarboxamide
CID 147411887
tert-butyl 3-[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]azetidine-1-carboxylate
CID 167435622
tert-butyl 3-[[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]methyl]azetidine-1-carboxylate
CID 167435784
3,5-dideuterio-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
CID 146444358
[1-[[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]methyl]piperidin-2-yl] 2,2,2-trifluoroacetate
CID 140556886
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]-2-(oxan-4-ylamino)benzamide
CID 168872781
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(spiro[2.5]octan-6-ylamino)benzamide
CID 158328882

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-(dimethylamino)ethylsulfanyl]-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-(dimethylamino)ethylsulfanyl]-2-(oxan-4-ylamino)benzamide (CID 156869903) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-(dimethylamino)ethylsulfanyl]-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-(dimethylamino)ethylsulfanyl]-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-(dimethylamino)ethylsulfanyl]-2-(oxan-4-ylamino)benzamide is CN(C)CCSc1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-(dimethylamino)ethylsulfanyl]-2-(oxan-4-ylamino)benzamide?
The InChIKey is QCAOGKWLNFBEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N5O2S/c1-37(2)9-12-40-24-4-5-25(28(18-24)33-23-7-10-39-11-8-23)30(38)34-29-26-16-19(3-6-27(26)35-36-29)13-20-14-21(31)17-22(32)15-20/h3-6,14-18,23,33H,7-13H2,1-2H3,(H2,34,35,36,38).
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-(dimethylamino)ethylsulfanyl]-2-(oxan-4-ylamino)benzamide?
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-(dimethylamino)ethylsulfanyl]-2-(oxan-4-ylamino)benzamide has a molecular weight of 565.69 g/mol, XLogP of 5.93, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-(dimethylamino)ethylsulfanyl]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 156869903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).