benzyl N-[1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]carbamate

C31H25FN4O3 — CID 138684824

IUPACbenzyl N-[1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]carbamate
SMILESO=C(NC1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C1c1ccccc1)OCc1ccccc1
InChIInChI=1S/C31H25FN4O3/c32-24-11-13-25(14-12-24)36-28-16-15-26(17-23(28)19-33-36)35-29(37)18-27(30(35)22-9-5-2-6-10-22)34-31(38)39-20-21-7-3-1-4-8-21/h1-17,19,27,30H,18,20H2,(H,34,38)
InChIKeyBRUNKQPEDBUNNA-UHFFFAOYSA-N
MW520.56 g/mol
LogP5.94
Rot. Bonds6

About benzyl N-[1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]carbamate

benzyl N-[1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]carbamate (PubChem CID 138684824) has the molecular formula C31H25FN4O3 and a molecular weight of 520.56 g/mol. Its IUPAC name is benzyl N-[1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]carbamate
PubChem CID138684824
Molecular FormulaC31H25FN4O3
Molecular Weight520.56 g/mol
Exact Mass520.19
IUPAC Namebenzyl N-[1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]carbamate
SMILESO=C(NC1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C1c1ccccc1)OCc1ccccc1
InChIInChI=1S/C31H25FN4O3/c32-24-11-13-25(14-12-24)36-28-16-15-26(17-23(28)19-33-36)35-29(37)18-27(30(35)22-9-5-2-6-10-22)34-31(38)39-20-21-7-3-1-4-8-21/h1-17,19,27,30H,18,20H2,(H,34,38)
InChIKeyBRUNKQPEDBUNNA-UHFFFAOYSA-N
XLogP5.94
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]carbamate?
The IUPAC name of benzyl N-[1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]carbamate (CID 138684824) is benzyl N-[1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]carbamate is O=C(NC1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C1c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]carbamate?
The InChIKey is BRUNKQPEDBUNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN4O3/c32-24-11-13-25(14-12-24)36-28-16-15-26(17-23(28)19-33-36)35-29(37)18-27(30(35)22-9-5-2-6-10-22)34-31(38)39-20-21-7-3-1-4-8-21/h1-17,19,27,30H,18,20H2,(H,34,38).
What are the key properties of benzyl N-[1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]carbamate?
benzyl N-[1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]carbamate has a molecular weight of 520.56 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 138684824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).