1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-6-[2-[(2-oxopiperidin-4-yl)amino]pyrimidin-5-yl]indazol-3-one

C45H40F2N6O4 — CID 122620784

IUPAC1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-6-[2-[(2-oxopiperidin-4-yl)amino]pyrimidin-5-yl]indazol-3-one
SMILESCn1c(=O)c2ccc(-c3cnc(NC4CCNC(=O)C4)nc3)cc2n1Cc1cc(COC(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1OC(F)F
InChIInChI=1S/C45H40F2N6O4/c1-52-42(55)38-19-18-31(33-26-49-44(50-27-33)51-37-21-22-48-41(54)25-37)24-39(38)53(52)28-32-23-30(17-20-40(32)57-43(46)47)29-56-45(34-11-5-2-6-12-34,35-13-7-3-8-14-35)36-15-9-4-10-16-36/h2-20,23-24,26-27,37,43H,21-22,25,28-29H2,1H3,(H,48,54)(H,49,50,51)
InChIKeyKASBXSPPLHPYAN-UHFFFAOYSA-N
MW766.85 g/mol
LogP7.65
Rot. Bonds13

About 1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-6-[2-[(2-oxopiperidin-4-yl)amino]pyrimidin-5-yl]indazol-3-one

1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-6-[2-[(2-oxopiperidin-4-yl)amino]pyrimidin-5-yl]indazol-3-one (PubChem CID 122620784) has the molecular formula C45H40F2N6O4 and a molecular weight of 766.85 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-6-[2-[(2-oxopiperidin-4-yl)amino]pyrimidin-5-yl]indazol-3-one.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-6-[2-[(2-oxopiperidin-4-yl)amino]pyrimidin-5-yl]indazol-3-one
PubChem CID122620784
Molecular FormulaC45H40F2N6O4
Molecular Weight766.85 g/mol
Exact Mass766.31
IUPAC Name1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-6-[2-[(2-oxopiperidin-4-yl)amino]pyrimidin-5-yl]indazol-3-one
SMILESCn1c(=O)c2ccc(-c3cnc(NC4CCNC(=O)C4)nc3)cc2n1Cc1cc(COC(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1OC(F)F
InChIInChI=1S/C45H40F2N6O4/c1-52-42(55)38-19-18-31(33-26-49-44(50-27-33)51-37-21-22-48-41(54)25-37)24-39(38)53(52)28-32-23-30(17-20-40(32)57-43(46)47)29-56-45(34-11-5-2-6-12-34,35-13-7-3-8-14-35)36-15-9-4-10-16-36/h2-20,23-24,26-27,37,43H,21-22,25,28-29H2,1H3,(H,48,54)(H,49,50,51)
InChIKeyKASBXSPPLHPYAN-UHFFFAOYSA-N
XLogP7.65
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.85
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-6-[2-[(2-oxopiperidin-4-yl)amino]pyrimidin-5-yl]indazol-3-one?
The IUPAC name of 1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-6-[2-[(2-oxopiperidin-4-yl)amino]pyrimidin-5-yl]indazol-3-one (CID 122620784) is 1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-6-[2-[(2-oxopiperidin-4-yl)amino]pyrimidin-5-yl]indazol-3-one.
What is the SMILES notation for 1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-6-[2-[(2-oxopiperidin-4-yl)amino]pyrimidin-5-yl]indazol-3-one?
The canonical SMILES for 1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-6-[2-[(2-oxopiperidin-4-yl)amino]pyrimidin-5-yl]indazol-3-one is Cn1c(=O)c2ccc(-c3cnc(NC4CCNC(=O)C4)nc3)cc2n1Cc1cc(COC(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1OC(F)F.
What is the InChIKey of 1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-6-[2-[(2-oxopiperidin-4-yl)amino]pyrimidin-5-yl]indazol-3-one?
The InChIKey is KASBXSPPLHPYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40F2N6O4/c1-52-42(55)38-19-18-31(33-26-49-44(50-27-33)51-37-21-22-48-41(54)25-37)24-39(38)53(52)28-32-23-30(17-20-40(32)57-43(46)47)29-56-45(34-11-5-2-6-12-34,35-13-7-3-8-14-35)36-15-9-4-10-16-36/h2-20,23-24,26-27,37,43H,21-22,25,28-29H2,1H3,(H,48,54)(H,49,50,51).
What are the key properties of 1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-6-[2-[(2-oxopiperidin-4-yl)amino]pyrimidin-5-yl]indazol-3-one?
1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-6-[2-[(2-oxopiperidin-4-yl)amino]pyrimidin-5-yl]indazol-3-one has a molecular weight of 766.85 g/mol, XLogP of 7.65, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-6-[2-[(2-oxopiperidin-4-yl)amino]pyrimidin-5-yl]indazol-3-one is sourced from PubChem (CID 122620784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).