2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide

C32H36F2N6O — CID 172718296

IUPAC2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2cccc(C(=O)Nn3ncc4cc(Cc5cc(F)cc(F)c5)ccc43)c2NC2CCCCC2)CC1
InChIInChI=1S/C32H36F2N6O/c1-38-12-14-39(15-13-38)30-9-5-8-28(31(30)36-27-6-3-2-4-7-27)32(41)37-40-29-11-10-22(17-24(29)21-35-40)16-23-18-25(33)20-26(34)19-23/h5,8-11,17-21,27,36H,2-4,6-7,12-16H2,1H3,(H,37,41)
InChIKeyGDTGNFSCXUIOOU-UHFFFAOYSA-N
MW558.68 g/mol
LogP5.79
Rot. Bonds7

About 2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide

2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide (PubChem CID 172718296) has the molecular formula C32H36F2N6O and a molecular weight of 558.68 g/mol. Its IUPAC name is 2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide
PubChem CID172718296
Molecular FormulaC32H36F2N6O
Molecular Weight558.68 g/mol
Exact Mass558.29
IUPAC Name2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2cccc(C(=O)Nn3ncc4cc(Cc5cc(F)cc(F)c5)ccc43)c2NC2CCCCC2)CC1
InChIInChI=1S/C32H36F2N6O/c1-38-12-14-39(15-13-38)30-9-5-8-28(31(30)36-27-6-3-2-4-7-27)32(41)37-40-29-11-10-22(17-24(29)21-35-40)16-23-18-25(33)20-26(34)19-23/h5,8-11,17-21,27,36H,2-4,6-7,12-16H2,1H3,(H,37,41)
InChIKeyGDTGNFSCXUIOOU-UHFFFAOYSA-N
XLogP5.79
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide
CID 172791698
N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[(2R)-1-methoxypropan-2-yl]-2-(4-methylpiperazin-1-yl)benzohydrazide
CID 172788545
N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide
CID 172808543
N-[5-[1-(3,5-difluorophenyl)propan-2-yl]indazol-1-yl]-3-[3-(methoxymethoxy)propylamino]-2-(4-methylpiperazin-1-yl)benzamide
CID 172711886
N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[[2-(dimethylamino)acetyl]amino]-2-(4-methylpiperazin-1-yl)benzamide
CID 172705312
N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-4-yl]benzohydrazide
CID 172782123
N'-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-N'-[2-(4-methylpiperazin-1-yl)oxan-2-yl]benzohydrazide
CID 172837148
N-[2-[[5-(3-fluorophenyl)sulfonylindazol-1-yl]carbamoyl]-3-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide
CID 172785203
2-amino-N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]benzamide
CID 172710331
4-(cyclobutylamino)-N-(2,6-difluorophenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088869
3-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide
CID 142797104
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 2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of 2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide (CID 172718296) is 2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for 2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for 2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2cccc(C(=O)Nn3ncc4cc(Cc5cc(F)cc(F)c5)ccc43)c2NC2CCCCC2)CC1.
What is the InChIKey of 2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is GDTGNFSCXUIOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N6O/c1-38-12-14-39(15-13-38)30-9-5-8-28(31(30)36-27-6-3-2-4-7-27)32(41)37-40-29-11-10-22(17-24(29)21-35-40)16-23-18-25(33)20-26(34)19-23/h5,8-11,17-21,27,36H,2-4,6-7,12-16H2,1H3,(H,37,41).
What are the key properties of 2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide?
2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 558.68 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 172718296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).