N-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide

C46H41FN4O3 — CID 67985826

IUPACN-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide
SMILESCc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(C(=O)NC4CCCC(CO)(Oc5cccc(F)c5)C4)cc23)ccn1
InChIInChI=1S/C46H41FN4O3/c1-32-27-33(24-26-48-32)43-41-28-34(44(53)49-39-20-12-25-45(30-39,31-52)54-40-21-11-19-38(47)29-40)22-23-42(41)51(50-43)46(35-13-5-2-6-14-35,36-15-7-3-8-16-36)37-17-9-4-10-18-37/h2-11,13-19,21-24,26-29,39,52H,12,20,25,30-31H2,1H3,(H,49,53)
InChIKeyDVQJQNKVUBXGMO-UHFFFAOYSA-N
MW716.86 g/mol
LogP8.87
Rot. Bonds10

About N-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide

N-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide (PubChem CID 67985826) has the molecular formula C46H41FN4O3 and a molecular weight of 716.86 g/mol. Its IUPAC name is N-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide
PubChem CID67985826
Molecular FormulaC46H41FN4O3
Molecular Weight716.86 g/mol
Exact Mass716.32
IUPAC NameN-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide
SMILESCc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(C(=O)NC4CCCC(CO)(Oc5cccc(F)c5)C4)cc23)ccn1
InChIInChI=1S/C46H41FN4O3/c1-32-27-33(24-26-48-32)43-41-28-34(44(53)49-39-20-12-25-45(30-39,31-52)54-40-21-11-19-38(47)29-40)22-23-42(41)51(50-43)46(35-13-5-2-6-14-35,36-15-7-3-8-16-36)37-17-9-4-10-18-37/h2-11,13-19,21-24,26-29,39,52H,12,20,25,30-31H2,1H3,(H,49,53)
InChIKeyDVQJQNKVUBXGMO-UHFFFAOYSA-N
XLogP8.87
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.86
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide?
The IUPAC name of N-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide (CID 67985826) is N-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide.
What is the SMILES notation for N-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide?
The canonical SMILES for N-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide is Cc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(C(=O)NC4CCCC(CO)(Oc5cccc(F)c5)C4)cc23)ccn1.
What is the InChIKey of N-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide?
The InChIKey is DVQJQNKVUBXGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41FN4O3/c1-32-27-33(24-26-48-32)43-41-28-34(44(53)49-39-20-12-25-45(30-39,31-52)54-40-21-11-19-38(47)29-40)22-23-42(41)51(50-43)46(35-13-5-2-6-14-35,36-15-7-3-8-16-36)37-17-9-4-10-18-37/h2-11,13-19,21-24,26-29,39,52H,12,20,25,30-31H2,1H3,(H,49,53).
What are the key properties of N-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide?
N-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide has a molecular weight of 716.86 g/mol, XLogP of 8.87, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-fluorophenoxy)-3-(hydroxymethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide is sourced from PubChem (CID 67985826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).