N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[[2-(dimethylamino)acetyl]amino]-2-(4-methylpiperazin-1-yl)benzamide

C29H31F2N7O4S — CID 172705312

IUPACN-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[[2-(dimethylamino)acetyl]amino]-2-(4-methylpiperazin-1-yl)benzamide
SMILESCN(C)CC(=O)Nc1cccc(C(=O)Nn2ncc3cc(S(=O)(=O)c4cc(F)cc(F)c4)ccc32)c1N1CCN(C)CC1
InChIInChI=1S/C29H31F2N7O4S/c1-35(2)18-27(39)33-25-6-4-5-24(28(25)37-11-9-36(3)10-12-37)29(40)34-38-26-8-7-22(13-19(26)17-32-38)43(41,42)23-15-20(30)14-21(31)16-23/h4-8,13-17H,9-12,18H2,1-3H3,(H,33,39)(H,34,40)
InChIKeyDMTYCUPXOTVOPA-UHFFFAOYSA-N
MW611.68 g/mol
LogP2.78
Rot. Bonds8

About N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[[2-(dimethylamino)acetyl]amino]-2-(4-methylpiperazin-1-yl)benzamide

N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[[2-(dimethylamino)acetyl]amino]-2-(4-methylpiperazin-1-yl)benzamide (PubChem CID 172705312) has the molecular formula C29H31F2N7O4S and a molecular weight of 611.68 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[[2-(dimethylamino)acetyl]amino]-2-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[[2-(dimethylamino)acetyl]amino]-2-(4-methylpiperazin-1-yl)benzamide
PubChem CID172705312
Molecular FormulaC29H31F2N7O4S
Molecular Weight611.68 g/mol
Exact Mass611.21
IUPAC NameN-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[[2-(dimethylamino)acetyl]amino]-2-(4-methylpiperazin-1-yl)benzamide
SMILESCN(C)CC(=O)Nc1cccc(C(=O)Nn2ncc3cc(S(=O)(=O)c4cc(F)cc(F)c4)ccc32)c1N1CCN(C)CC1
InChIInChI=1S/C29H31F2N7O4S/c1-35(2)18-27(39)33-25-6-4-5-24(28(25)37-11-9-36(3)10-12-37)29(40)34-38-26-8-7-22(13-19(26)17-32-38)43(41,42)23-15-20(30)14-21(31)16-23/h4-8,13-17H,9-12,18H2,1-3H3,(H,33,39)(H,34,40)
InChIKeyDMTYCUPXOTVOPA-UHFFFAOYSA-N
XLogP2.78
TPSA119.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.68
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]benzamide
CID 172710331
N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide
CID 172808543
N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide
CID 172741555
N-[2-[[5-(3-fluorophenyl)sulfonylindazol-1-yl]carbamoyl]-3-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide
CID 172785203
N-[5-[1-(3,5-difluorophenyl)propan-2-yl]indazol-1-yl]-3-[3-(methoxymethoxy)propylamino]-2-(4-methylpiperazin-1-yl)benzamide
CID 172711886
2-amino-N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide
CID 172791698
3-amino-N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]pyridine-4-carboxamide
CID 172806374
N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-(oxan-2-ylamino)benzamide
CID 172799640
4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide
CID 172794277
2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide
CID 172718296
N-[1-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-4-methylpiperazin-2-yl]-2-(pyrrolidin-1-ylmethylamino)benzamide
CID 172780075
N-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-naphthalen-2-ylsulfonylacetamide
CID 3603018

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[[2-(dimethylamino)acetyl]amino]-2-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[[2-(dimethylamino)acetyl]amino]-2-(4-methylpiperazin-1-yl)benzamide (CID 172705312) is N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[[2-(dimethylamino)acetyl]amino]-2-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[[2-(dimethylamino)acetyl]amino]-2-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[[2-(dimethylamino)acetyl]amino]-2-(4-methylpiperazin-1-yl)benzamide is CN(C)CC(=O)Nc1cccc(C(=O)Nn2ncc3cc(S(=O)(=O)c4cc(F)cc(F)c4)ccc32)c1N1CCN(C)CC1.
What is the InChIKey of N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[[2-(dimethylamino)acetyl]amino]-2-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is DMTYCUPXOTVOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7O4S/c1-35(2)18-27(39)33-25-6-4-5-24(28(25)37-11-9-36(3)10-12-37)29(40)34-38-26-8-7-22(13-19(26)17-32-38)43(41,42)23-15-20(30)14-21(31)16-23/h4-8,13-17H,9-12,18H2,1-3H3,(H,33,39)(H,34,40).
What are the key properties of N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[[2-(dimethylamino)acetyl]amino]-2-(4-methylpiperazin-1-yl)benzamide?
N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[[2-(dimethylamino)acetyl]amino]-2-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 611.68 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[[2-(dimethylamino)acetyl]amino]-2-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 172705312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).