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

C31H34F2N6O2 — CID 146444358

IUPAC3,5-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
SMILES[2H]c1cc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c([2H])c1N1C([2H])([2H])C([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)/i1D3,3D,8D2,9D2,10D2,11D2,19D
InChIKeyHAYYBYPASCDWEQ-JKYOHSRZSA-N
MW573.73 g/mol
LogP5.03
Rot. Bonds8

About 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

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 (PubChem CID 146444358) has the molecular formula C31H34F2N6O2 and a molecular weight of 573.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,5-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
PubChem CID146444358
Molecular FormulaC31H34F2N6O2
Molecular Weight573.73 g/mol
Exact Mass573.35
IUPAC Name3,5-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
SMILES[2H]c1cc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c([2H])c1N1C([2H])([2H])C([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)/i1D3,3D,8D2,9D2,10D2,11D2,19D
InChIKeyHAYYBYPASCDWEQ-JKYOHSRZSA-N
XLogP5.03
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.73
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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]-4-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-(oxan-4-ylamino)benzamide
CID 68672191
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-(dimethylamino)ethylsulfanyl]-2-(oxan-4-ylamino)benzamide
CID 156869903
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]-2-(oxan-4-ylamino)-4-piperazin-2-ylbenzamide
CID 162486097
[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-methylpiperazin-1-yl)-2-(spiro[2.5]octan-6-ylamino)benzamide
CID 158328882
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
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
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
3,5-dideuterio-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide
CID 158954830
N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-(piperidin-1-ylmethyl)benzamide
CID 59437058

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1cc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c([2H])c1N1C([2H])([2H])C([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 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?
The InChIKey is HAYYBYPASCDWEQ-JKYOHSRZSA-N. The full InChI is InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)/i1D3,3D,8D2,9D2,10D2,11D2,19D.
What are the key properties of 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?
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 has a molecular weight of 573.73 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146444358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).