N-[(4-fluorophenyl)methyl]-3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]benzamide

C47H39FN6O2 — CID 22479758

IUPACN-[(4-fluorophenyl)methyl]-3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]benzamide
SMILESO=C(NCc1ccc(F)cc1)c1cccc(-c2nn(C3CCCCO3)c3ccc(-c4ncn(C(c5ccccc5)(c5ccccc5)c5ccccc5)n4)cc23)c1
InChIInChI=1S/C47H39FN6O2/c48-40-25-22-33(23-26-40)31-49-46(55)36-14-12-13-34(29-36)44-41-30-35(24-27-42(41)54(51-44)43-21-10-11-28-56-43)45-50-32-53(52-45)47(37-15-4-1-5-16-37,38-17-6-2-7-18-38)39-19-8-3-9-20-39/h1-9,12-20,22-27,29-30,32,43H,10-11,21,28,31H2,(H,49,55)
InChIKeyPOZNYXPUONQJFL-UHFFFAOYSA-N
MW738.87 g/mol
LogP9.57
Rot. Bonds10

About N-[(4-fluorophenyl)methyl]-3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]benzamide

N-[(4-fluorophenyl)methyl]-3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]benzamide (PubChem CID 22479758) has the molecular formula C47H39FN6O2 and a molecular weight of 738.87 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]benzamide
PubChem CID22479758
Molecular FormulaC47H39FN6O2
Molecular Weight738.87 g/mol
Exact Mass738.31
IUPAC NameN-[(4-fluorophenyl)methyl]-3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]benzamide
SMILESO=C(NCc1ccc(F)cc1)c1cccc(-c2nn(C3CCCCO3)c3ccc(-c4ncn(C(c5ccccc5)(c5ccccc5)c5ccccc5)n4)cc23)c1
InChIInChI=1S/C47H39FN6O2/c48-40-25-22-33(23-26-40)31-49-46(55)36-14-12-13-34(29-36)44-41-30-35(24-27-42(41)54(51-44)43-21-10-11-28-56-43)45-50-32-53(52-45)47(37-15-4-1-5-16-37,38-17-6-2-7-18-38)39-19-8-3-9-20-39/h1-9,12-20,22-27,29-30,32,43H,10-11,21,28,31H2,(H,49,55)
InChIKeyPOZNYXPUONQJFL-UHFFFAOYSA-N
XLogP9.57
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.87
LogP ≤ 59.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[(4-fluorophenyl)methyl]-3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]benzamide (CID 22479758) is N-[(4-fluorophenyl)methyl]-3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]benzamide is O=C(NCc1ccc(F)cc1)c1cccc(-c2nn(C3CCCCO3)c3ccc(-c4ncn(C(c5ccccc5)(c5ccccc5)c5ccccc5)n4)cc23)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]benzamide?
The InChIKey is POZNYXPUONQJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H39FN6O2/c48-40-25-22-33(23-26-40)31-49-46(55)36-14-12-13-34(29-36)44-41-30-35(24-27-42(41)54(51-44)43-21-10-11-28-56-43)45-50-32-53(52-45)47(37-15-4-1-5-16-37,38-17-6-2-7-18-38)39-19-8-3-9-20-39/h1-9,12-20,22-27,29-30,32,43H,10-11,21,28,31H2,(H,49,55).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]benzamide?
N-[(4-fluorophenyl)methyl]-3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]benzamide has a molecular weight of 738.87 g/mol, XLogP of 9.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]benzamide is sourced from PubChem (CID 22479758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).