N-(5-bromo-1-tritylindazol-3-yl)-3-(methylamino)cyclobutane-1-carboxamide

C32H29BrN4O — CID 169207989

IUPACN-(5-bromo-1-tritylindazol-3-yl)-3-(methylamino)cyclobutane-1-carboxamide
SMILESCNC1CC(C(=O)Nc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(Br)cc23)C1
InChIInChI=1S/C32H29BrN4O/c1-34-27-19-22(20-27)31(38)35-30-28-21-26(33)17-18-29(28)37(36-30)32(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-18,21-22,27,34H,19-20H2,1H3,(H,35,36,38)
InChIKeyXWWNIXIWIBHWQA-UHFFFAOYSA-N
MW565.52 g/mol
LogP6.58
Rot. Bonds7

About N-(5-bromo-1-tritylindazol-3-yl)-3-(methylamino)cyclobutane-1-carboxamide

N-(5-bromo-1-tritylindazol-3-yl)-3-(methylamino)cyclobutane-1-carboxamide (PubChem CID 169207989) has the molecular formula C32H29BrN4O and a molecular weight of 565.52 g/mol. Its IUPAC name is N-(5-bromo-1-tritylindazol-3-yl)-3-(methylamino)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-1-tritylindazol-3-yl)-3-(methylamino)cyclobutane-1-carboxamide
PubChem CID169207989
Molecular FormulaC32H29BrN4O
Molecular Weight565.52 g/mol
Exact Mass564.15
IUPAC NameN-(5-bromo-1-tritylindazol-3-yl)-3-(methylamino)cyclobutane-1-carboxamide
SMILESCNC1CC(C(=O)Nc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(Br)cc23)C1
InChIInChI=1S/C32H29BrN4O/c1-34-27-19-22(20-27)31(38)35-30-28-21-26(33)17-18-29(28)37(36-30)32(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-18,21-22,27,34H,19-20H2,1H3,(H,35,36,38)
InChIKeyXWWNIXIWIBHWQA-UHFFFAOYSA-N
XLogP6.58
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.52
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(5-bromo-1-tritylindazol-3-yl)-3-(methylamino)cyclobutane-1-carboxamide?
The IUPAC name of N-(5-bromo-1-tritylindazol-3-yl)-3-(methylamino)cyclobutane-1-carboxamide (CID 169207989) is N-(5-bromo-1-tritylindazol-3-yl)-3-(methylamino)cyclobutane-1-carboxamide.
What is the SMILES notation for N-(5-bromo-1-tritylindazol-3-yl)-3-(methylamino)cyclobutane-1-carboxamide?
The canonical SMILES for N-(5-bromo-1-tritylindazol-3-yl)-3-(methylamino)cyclobutane-1-carboxamide is CNC1CC(C(=O)Nc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(Br)cc23)C1.
What is the InChIKey of N-(5-bromo-1-tritylindazol-3-yl)-3-(methylamino)cyclobutane-1-carboxamide?
The InChIKey is XWWNIXIWIBHWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BrN4O/c1-34-27-19-22(20-27)31(38)35-30-28-21-26(33)17-18-29(28)37(36-30)32(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-18,21-22,27,34H,19-20H2,1H3,(H,35,36,38).
What are the key properties of N-(5-bromo-1-tritylindazol-3-yl)-3-(methylamino)cyclobutane-1-carboxamide?
N-(5-bromo-1-tritylindazol-3-yl)-3-(methylamino)cyclobutane-1-carboxamide has a molecular weight of 565.52 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-1-tritylindazol-3-yl)-3-(methylamino)cyclobutane-1-carboxamide is sourced from PubChem (CID 169207989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).