tert-butyl 4-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperazine-1-carboxylate

C49H48F2N6O5 — CID 122620824

IUPACtert-butyl 4-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCn1c(=O)c2ccc(-c3cnc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)cc2n1Cc1cc(COC(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1OC(F)F
InChIInChI=1S/C49H48F2N6O5/c1-48(2,3)62-47(59)56-26-24-55(25-27-56)46-52-30-37(31-53-46)35-21-22-41-42(29-35)57(54(4)44(41)58)32-36-28-34(20-23-43(36)61-45(50)51)33-60-49(38-14-8-5-9-15-38,39-16-10-6-11-17-39)40-18-12-7-13-19-40/h5-23,28-31,45H,24-27,32-33H2,1-4H3
InChIKeyNBMLJEHLODSQDE-UHFFFAOYSA-N
MW838.96 g/mol
LogP9.01
Rot. Bonds12

About tert-butyl 4-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 122620824) has the molecular formula C49H48F2N6O5 and a molecular weight of 838.96 g/mol. Its IUPAC name is tert-butyl 4-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID122620824
Molecular FormulaC49H48F2N6O5
Molecular Weight838.96 g/mol
Exact Mass838.37
IUPAC Nametert-butyl 4-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCn1c(=O)c2ccc(-c3cnc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)cc2n1Cc1cc(COC(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1OC(F)F
InChIInChI=1S/C49H48F2N6O5/c1-48(2,3)62-47(59)56-26-24-55(25-27-56)46-52-30-37(31-53-46)35-21-22-41-42(29-35)57(54(4)44(41)58)32-36-28-34(20-23-43(36)61-45(50)51)33-60-49(38-14-8-5-9-15-38,39-16-10-6-11-17-39)40-18-12-7-13-19-40/h5-23,28-31,45H,24-27,32-33H2,1-4H3
InChIKeyNBMLJEHLODSQDE-UHFFFAOYSA-N
XLogP9.01
TPSA103.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.96
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tert-butyl 4-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 122620824) is tert-butyl 4-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperazine-1-carboxylate is Cn1c(=O)c2ccc(-c3cnc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)cc2n1Cc1cc(COC(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1OC(F)F.
What is the InChIKey of tert-butyl 4-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is NBMLJEHLODSQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48F2N6O5/c1-48(2,3)62-47(59)56-26-24-55(25-27-56)46-52-30-37(31-53-46)35-21-22-41-42(29-35)57(54(4)44(41)58)32-36-28-34(20-23-43(36)61-45(50)51)33-60-49(38-14-8-5-9-15-38,39-16-10-6-11-17-39)40-18-12-7-13-19-40/h5-23,28-31,45H,24-27,32-33H2,1-4H3.
What are the key properties of tert-butyl 4-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 838.96 g/mol, XLogP of 9.01, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 122620824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).