4-[4-(5-bromo-7-fluoro-1-tritylindazol-3-yl)-2-pyridinyl]morpholine

C35H28BrFN4O — CID 118077559

IUPAC4-[4-(5-bromo-7-fluoro-1-tritylindazol-3-yl)-2-pyridinyl]morpholine
SMILESFc1cc(Br)cc2c(-c3ccnc(N4CCOCC4)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c12
InChIInChI=1S/C35H28BrFN4O/c36-29-23-30-33(25-16-17-38-32(22-25)40-18-20-42-21-19-40)39-41(34(30)31(37)24-29)35(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-17,22-24H,18-21H2
InChIKeyPAFJPMBTHYQXHX-UHFFFAOYSA-N
MW619.54 g/mol
LogP7.68
Rot. Bonds6

About 4-[4-(5-bromo-7-fluoro-1-tritylindazol-3-yl)-2-pyridinyl]morpholine

4-[4-(5-bromo-7-fluoro-1-tritylindazol-3-yl)-2-pyridinyl]morpholine (PubChem CID 118077559) has the molecular formula C35H28BrFN4O and a molecular weight of 619.54 g/mol. Its IUPAC name is 4-[4-(5-bromo-7-fluoro-1-tritylindazol-3-yl)-2-pyridinyl]morpholine.

Molecular Properties

Compound Name4-[4-(5-bromo-7-fluoro-1-tritylindazol-3-yl)-2-pyridinyl]morpholine
PubChem CID118077559
Molecular FormulaC35H28BrFN4O
Molecular Weight619.54 g/mol
Exact Mass618.14
IUPAC Name4-[4-(5-bromo-7-fluoro-1-tritylindazol-3-yl)-2-pyridinyl]morpholine
SMILESFc1cc(Br)cc2c(-c3ccnc(N4CCOCC4)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c12
InChIInChI=1S/C35H28BrFN4O/c36-29-23-30-33(25-16-17-38-32(22-25)40-18-20-42-21-19-40)39-41(34(30)31(37)24-29)35(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-17,22-24H,18-21H2
InChIKeyPAFJPMBTHYQXHX-UHFFFAOYSA-N
XLogP7.68
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.54
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[4-(5-bromo-7-fluoro-1-tritylindazol-3-yl)-2-pyridinyl]morpholine?
The IUPAC name of 4-[4-(5-bromo-7-fluoro-1-tritylindazol-3-yl)-2-pyridinyl]morpholine (CID 118077559) is 4-[4-(5-bromo-7-fluoro-1-tritylindazol-3-yl)-2-pyridinyl]morpholine.
What is the SMILES notation for 4-[4-(5-bromo-7-fluoro-1-tritylindazol-3-yl)-2-pyridinyl]morpholine?
The canonical SMILES for 4-[4-(5-bromo-7-fluoro-1-tritylindazol-3-yl)-2-pyridinyl]morpholine is Fc1cc(Br)cc2c(-c3ccnc(N4CCOCC4)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c12.
What is the InChIKey of 4-[4-(5-bromo-7-fluoro-1-tritylindazol-3-yl)-2-pyridinyl]morpholine?
The InChIKey is PAFJPMBTHYQXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28BrFN4O/c36-29-23-30-33(25-16-17-38-32(22-25)40-18-20-42-21-19-40)39-41(34(30)31(37)24-29)35(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-17,22-24H,18-21H2.
What are the key properties of 4-[4-(5-bromo-7-fluoro-1-tritylindazol-3-yl)-2-pyridinyl]morpholine?
4-[4-(5-bromo-7-fluoro-1-tritylindazol-3-yl)-2-pyridinyl]morpholine has a molecular weight of 619.54 g/mol, XLogP of 7.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-bromo-7-fluoro-1-tritylindazol-3-yl)-2-pyridinyl]morpholine is sourced from PubChem (CID 118077559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).