1-benzyl-N-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-3-(1-hydroxyethyl)pyrrolidine-3-carboxamide

C46H41FN4O2 — CID 67418578

IUPAC1-benzyl-N-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-3-(1-hydroxyethyl)pyrrolidine-3-carboxamide
SMILESCC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C46H41FN4O2/c1-33(52)45(28-29-50(32-45)31-34-14-6-2-7-15-34)44(53)48-40-26-27-42-41(30-40)43(35-22-24-39(47)25-23-35)49-51(42)46(36-16-8-3-9-17-36,37-18-10-4-11-19-37)38-20-12-5-13-21-38/h2-27,30,33,52H,28-29,31-32H2,1H3,(H,48,53)
InChIKeyHWDMSZUWIJZGJQ-UHFFFAOYSA-N
MW700.86 g/mol
LogP8.89
Rot. Bonds10

About 1-benzyl-N-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-3-(1-hydroxyethyl)pyrrolidine-3-carboxamide

1-benzyl-N-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-3-(1-hydroxyethyl)pyrrolidine-3-carboxamide (PubChem CID 67418578) has the molecular formula C46H41FN4O2 and a molecular weight of 700.86 g/mol. Its IUPAC name is 1-benzyl-N-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-3-(1-hydroxyethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-3-(1-hydroxyethyl)pyrrolidine-3-carboxamide
PubChem CID67418578
Molecular FormulaC46H41FN4O2
Molecular Weight700.86 g/mol
Exact Mass700.32
IUPAC Name1-benzyl-N-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-3-(1-hydroxyethyl)pyrrolidine-3-carboxamide
SMILESCC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C46H41FN4O2/c1-33(52)45(28-29-50(32-45)31-34-14-6-2-7-15-34)44(53)48-40-26-27-42-41(30-40)43(35-22-24-39(47)25-23-35)49-51(42)46(36-16-8-3-9-17-36,37-18-10-4-11-19-37)38-20-12-5-13-21-38/h2-27,30,33,52H,28-29,31-32H2,1H3,(H,48,53)
InChIKeyHWDMSZUWIJZGJQ-UHFFFAOYSA-N
XLogP8.89
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.86
LogP ≤ 58.89
H-Bond Donors ≤ 52
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 1-benzyl-N-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-3-(1-hydroxyethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-benzyl-N-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-3-(1-hydroxyethyl)pyrrolidine-3-carboxamide (CID 67418578) is 1-benzyl-N-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-3-(1-hydroxyethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-3-(1-hydroxyethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-3-(1-hydroxyethyl)pyrrolidine-3-carboxamide is CC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-N-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-3-(1-hydroxyethyl)pyrrolidine-3-carboxamide?
The InChIKey is HWDMSZUWIJZGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41FN4O2/c1-33(52)45(28-29-50(32-45)31-34-14-6-2-7-15-34)44(53)48-40-26-27-42-41(30-40)43(35-22-24-39(47)25-23-35)49-51(42)46(36-16-8-3-9-17-36,37-18-10-4-11-19-37)38-20-12-5-13-21-38/h2-27,30,33,52H,28-29,31-32H2,1H3,(H,48,53).
What are the key properties of 1-benzyl-N-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-3-(1-hydroxyethyl)pyrrolidine-3-carboxamide?
1-benzyl-N-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-3-(1-hydroxyethyl)pyrrolidine-3-carboxamide has a molecular weight of 700.86 g/mol, XLogP of 8.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-3-(1-hydroxyethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 67418578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).