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

C31H34F2N6O4S — CID 172808543

IUPACN-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nn3ncc4cc(S(=O)(=O)c5cc(F)cc(F)c5)ccc43)c(NC3CCC(O)CC3)c2)CC1
InChIInChI=1S/C31H34F2N6O4S/c1-37-10-12-38(13-11-37)24-4-8-28(29(18-24)35-23-2-5-25(40)6-3-23)31(41)36-39-30-9-7-26(14-20(30)19-34-39)44(42,43)27-16-21(32)15-22(33)17-27/h4,7-9,14-19,23,25,35,40H,2-3,5-6,10-13H2,1H3,(H,36,41)
InChIKeyRVSNDRURHOCUDI-UHFFFAOYSA-N
MW624.71 g/mol
LogP4.00
Rot. Bonds7

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

N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 172808543) has the molecular formula C31H34F2N6O4S and a molecular weight of 624.71 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID172808543
Molecular FormulaC31H34F2N6O4S
Molecular Weight624.71 g/mol
Exact Mass624.23
IUPAC NameN-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nn3ncc4cc(S(=O)(=O)c5cc(F)cc(F)c5)ccc43)c(NC3CCC(O)CC3)c2)CC1
InChIInChI=1S/C31H34F2N6O4S/c1-37-10-12-38(13-11-37)24-4-8-28(29(18-24)35-23-2-5-25(40)6-3-23)31(41)36-39-30-9-7-26(14-20(30)19-34-39)44(42,43)27-16-21(32)15-22(33)17-27/h4,7-9,14-19,23,25,35,40H,2-3,5-6,10-13H2,1H3,(H,36,41)
InChIKeyRVSNDRURHOCUDI-UHFFFAOYSA-N
XLogP4.00
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.71
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[[2-(dimethylamino)acetyl]amino]-2-(4-methylpiperazin-1-yl)benzamide
CID 172705312
2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate
CID 67030892
3-amino-N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]pyridine-4-carboxamide
CID 172806374
N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-(4-propylpiperazin-1-yl)benzamide
CID 66736367
2-(cyclobutanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 66736843
2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide
CID 172718296
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]oxane-4-carboxamide
CID 66737320
N-[2-[[5-(3-fluorophenyl)sulfonylindazol-1-yl]carbamoyl]-3-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide
CID 172785203
2-benzamido-N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 66736337
2-amino-N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]benzamide
CID 172710331
tert-butyl 4-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate
CID 67201528
4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzoic acid
CID 68738456

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide (CID 172808543) is N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)Nn3ncc4cc(S(=O)(=O)c5cc(F)cc(F)c5)ccc43)c(NC3CCC(O)CC3)c2)CC1.
What is the InChIKey of N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is RVSNDRURHOCUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N6O4S/c1-37-10-12-38(13-11-37)24-4-8-28(29(18-24)35-23-2-5-25(40)6-3-23)31(41)36-39-30-9-7-26(14-20(30)19-34-39)44(42,43)27-16-21(32)15-22(33)17-27/h4,7-9,14-19,23,25,35,40H,2-3,5-6,10-13H2,1H3,(H,36,41).
What are the key properties of N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide?
N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 624.71 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 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]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 172808543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).