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

C39H47F2N7O4 — CID 167435784

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CC(CN2CCN(c3ccc(C(=O)Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)c(NC4CCOCC4)c3)CC2)C1
InChIInChI=1S/C39H47F2N7O4/c1-39(2,3)52-38(50)48-23-27(24-48)22-46-10-12-47(13-11-46)31-5-6-32(35(21-31)42-30-8-14-51-15-9-30)37(49)43-36-33-19-25(4-7-34(33)44-45-36)16-26-17-28(40)20-29(41)18-26/h4-7,17-21,27,30,42H,8-16,22-24H2,1-3H3,(H2,43,44,45,49)
InChIKeyHJEHNBXDJOMMRL-UHFFFAOYSA-N
MW715.85 g/mol
LogP6.26
Rot. Bonds9

About 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

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 (PubChem CID 167435784) has the molecular formula C39H47F2N7O4 and a molecular weight of 715.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID167435784
Molecular FormulaC39H47F2N7O4
Molecular Weight715.85 g/mol
Exact Mass715.37
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CC(CN2CCN(c3ccc(C(=O)Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)c(NC4CCOCC4)c3)CC2)C1
InChIInChI=1S/C39H47F2N7O4/c1-39(2,3)52-38(50)48-23-27(24-48)22-46-10-12-47(13-11-46)31-5-6-32(35(21-31)42-30-8-14-51-15-9-30)37(49)43-36-33-19-25(4-7-34(33)44-45-36)16-26-17-28(40)20-29(41)18-26/h4-7,17-21,27,30,42H,8-16,22-24H2,1-3H3,(H2,43,44,45,49)
InChIKeyHJEHNBXDJOMMRL-UHFFFAOYSA-N
XLogP6.26
TPSA115.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.85
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
CID 167435663
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
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzamide
CID 156767368
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
CID 167435689
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)indol-5-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
CID 169020845
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide;2,2,2-trifluoroacetic acid
CID 175869645
4-[[2-[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]-2-oxoethyl]amino]-N-(2,6-dioxopiperidin-3-yl)-2-formylbenzamide
CID 162486140
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]amino]heptanoyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
CID 166855429

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC(CN2CCN(c3ccc(C(=O)Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)c(NC4CCOCC4)c3)CC2)C1.
What is the InChIKey of 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?
The InChIKey is HJEHNBXDJOMMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47F2N7O4/c1-39(2,3)52-38(50)48-23-27(24-48)22-46-10-12-47(13-11-46)31-5-6-32(35(21-31)42-30-8-14-51-15-9-30)37(49)43-36-33-19-25(4-7-34(33)44-45-36)16-26-17-28(40)20-29(41)18-26/h4-7,17-21,27,30,42H,8-16,22-24H2,1-3H3,(H2,43,44,45,49).
What are the key properties of 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?
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 has a molecular weight of 715.85 g/mol, XLogP of 6.26, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167435784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).