N-[5-[(3,5-difluorophenyl)methyl]-1H-indol-3-yl]-2-(methanesulfonamido)-4-(4-methylpiperazin-1-yl)benzamide

C28H29F2N5O3S — CID 155365230

IUPACN-[5-[(3,5-difluorophenyl)methyl]-1H-indol-3-yl]-2-(methanesulfonamido)-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3c[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NS(C)(=O)=O)c2)CC1
InChIInChI=1S/C28H29F2N5O3S/c1-34-7-9-35(10-8-34)22-4-5-23(26(16-22)33-39(2,37)38)28(36)32-27-17-31-25-6-3-18(14-24(25)27)11-19-12-20(29)15-21(30)13-19/h3-6,12-17,31,33H,7-11H2,1-2H3,(H,32,36)
InChIKeyJTHUNRMHWRINQT-UHFFFAOYSA-N
MW553.64 g/mol
LogP4.41
Rot. Bonds7

About N-[5-[(3,5-difluorophenyl)methyl]-1H-indol-3-yl]-2-(methanesulfonamido)-4-(4-methylpiperazin-1-yl)benzamide

N-[5-[(3,5-difluorophenyl)methyl]-1H-indol-3-yl]-2-(methanesulfonamido)-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 155365230) has the molecular formula C28H29F2N5O3S and a molecular weight of 553.64 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indol-3-yl]-2-(methanesulfonamido)-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indol-3-yl]-2-(methanesulfonamido)-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID155365230
Molecular FormulaC28H29F2N5O3S
Molecular Weight553.64 g/mol
Exact Mass553.20
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indol-3-yl]-2-(methanesulfonamido)-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3c[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NS(C)(=O)=O)c2)CC1
InChIInChI=1S/C28H29F2N5O3S/c1-34-7-9-35(10-8-34)22-4-5-23(26(16-22)33-39(2,37)38)28(36)32-27-17-31-25-6-3-18(14-24(25)27)11-19-12-20(29)15-21(30)13-19/h3-6,12-17,31,33H,7-11H2,1-2H3,(H,32,36)
InChIKeyJTHUNRMHWRINQT-UHFFFAOYSA-N
XLogP4.41
TPSA97.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 68671892
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
N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide
CID 25174242
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-[4-(trideuteriomethyl)piperazin-1-yl]benzamide
CID 146444351
N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide
CID 149293464
[[2-amino-5-[(3,5-difluorophenyl)methyl]phenyl]-[[2-(2-hydroxyethylamino)-4-(4-methylpiperazin-1-yl)benzoyl]amino]methylidene]azanium
CID 163956291
N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide
CID 152880361
2-benzamido-N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 66736337
N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-[(4-hydroxycyclohexyl)methyl]-4-(4-methylpiperazin-1-yl)benzamide
CID 147326867
N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide
CID 66736880
N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-2-[2-methoxyethyl(methoxymethyl)amino]-4-(4-methylpiperazin-1-yl)benzamide
CID 91495114
N-[5-[(2,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxetan-3-ylmethylamino)benzamide
CID 156869918

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indol-3-yl]-2-(methanesulfonamido)-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indol-3-yl]-2-(methanesulfonamido)-4-(4-methylpiperazin-1-yl)benzamide (CID 155365230) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indol-3-yl]-2-(methanesulfonamido)-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-1H-indol-3-yl]-2-(methanesulfonamido)-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indol-3-yl]-2-(methanesulfonamido)-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)Nc3c[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NS(C)(=O)=O)c2)CC1.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indol-3-yl]-2-(methanesulfonamido)-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is JTHUNRMHWRINQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O3S/c1-34-7-9-35(10-8-34)22-4-5-23(26(16-22)33-39(2,37)38)28(36)32-27-17-31-25-6-3-18(14-24(25)27)11-19-12-20(29)15-21(30)13-19/h3-6,12-17,31,33H,7-11H2,1-2H3,(H,32,36).
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indol-3-yl]-2-(methanesulfonamido)-4-(4-methylpiperazin-1-yl)benzamide?
N-[5-[(3,5-difluorophenyl)methyl]-1H-indol-3-yl]-2-(methanesulfonamido)-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 553.64 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-difluorophenyl)methyl]-1H-indol-3-yl]-2-(methanesulfonamido)-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 155365230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).