tert-butyl N-[7-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazol-5-yl]carbamate

C38H33FN4O2 — CID 68930232

IUPACtert-butyl N-[7-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(F)c2c(c1)c(/C=C/c1cccnc1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H33FN4O2/c1-37(2,3)45-36(44)41-31-24-32-34(22-21-27-14-13-23-40-26-27)42-43(35(32)33(39)25-31)38(28-15-7-4-8-16-28,29-17-9-5-10-18-29)30-19-11-6-12-20-30/h4-26H,1-3H3,(H,41,44)/b22-21+
InChIKeyWFNHHYSKMQFBJS-QURGRASLSA-N
MW596.71 g/mol
LogP8.93
Rot. Bonds7

About tert-butyl N-[7-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazol-5-yl]carbamate

tert-butyl N-[7-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazol-5-yl]carbamate (PubChem CID 68930232) has the molecular formula C38H33FN4O2 and a molecular weight of 596.71 g/mol. Its IUPAC name is tert-butyl N-[7-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazol-5-yl]carbamate
PubChem CID68930232
Molecular FormulaC38H33FN4O2
Molecular Weight596.71 g/mol
Exact Mass596.26
IUPAC Nametert-butyl N-[7-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(F)c2c(c1)c(/C=C/c1cccnc1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H33FN4O2/c1-37(2,3)45-36(44)41-31-24-32-34(22-21-27-14-13-23-40-26-27)42-43(35(32)33(39)25-31)38(28-15-7-4-8-16-28,29-17-9-5-10-18-29)30-19-11-6-12-20-30/h4-26H,1-3H3,(H,41,44)/b22-21+
InChIKeyWFNHHYSKMQFBJS-QURGRASLSA-N
XLogP8.93
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.71
LogP ≤ 58.93
H-Bond Donors ≤ 51
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 tert-butyl N-[7-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[7-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazol-5-yl]carbamate (CID 68930232) is tert-butyl N-[7-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazol-5-yl]carbamate is CC(C)(C)OC(=O)Nc1cc(F)c2c(c1)c(/C=C/c1cccnc1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[7-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazol-5-yl]carbamate?
The InChIKey is WFNHHYSKMQFBJS-QURGRASLSA-N. The full InChI is InChI=1S/C38H33FN4O2/c1-37(2,3)45-36(44)41-31-24-32-34(22-21-27-14-13-23-40-26-27)42-43(35(32)33(39)25-31)38(28-15-7-4-8-16-28,29-17-9-5-10-18-29)30-19-11-6-12-20-30/h4-26H,1-3H3,(H,41,44)/b22-21+.
What are the key properties of tert-butyl N-[7-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazol-5-yl]carbamate?
tert-butyl N-[7-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazol-5-yl]carbamate has a molecular weight of 596.71 g/mol, XLogP of 8.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazol-5-yl]carbamate is sourced from PubChem (CID 68930232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).