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

C27H25FN4O3 — CID 138684692

IUPACbenzyl N-[2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate
SMILESCCC1C(NC(=O)OCc2ccccc2)CC(=O)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C27H25FN4O3/c1-2-24-23(30-27(34)35-17-18-6-4-3-5-7-18)15-26(33)31(24)22-12-13-25-19(14-22)16-29-32(25)21-10-8-20(28)9-11-21/h3-14,16,23-24H,2,15,17H2,1H3,(H,30,34)
InChIKeyUXNSPOFPYDMGKR-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.97
Rot. Bonds6

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

benzyl N-[2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate (PubChem CID 138684692) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is benzyl N-[2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate
PubChem CID138684692
Molecular FormulaC27H25FN4O3
Molecular Weight472.52 g/mol
Exact Mass472.19
IUPAC Namebenzyl N-[2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate
SMILESCCC1C(NC(=O)OCc2ccccc2)CC(=O)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C27H25FN4O3/c1-2-24-23(30-27(34)35-17-18-6-4-3-5-7-18)15-26(33)31(24)22-12-13-25-19(14-22)16-29-32(25)21-10-8-20(28)9-11-21/h3-14,16,23-24H,2,15,17H2,1H3,(H,30,34)
InChIKeyUXNSPOFPYDMGKR-UHFFFAOYSA-N
XLogP4.97
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of benzyl N-[2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate (CID 138684692) is benzyl N-[2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate is CCC1C(NC(=O)OCc2ccccc2)CC(=O)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of benzyl N-[2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate?
The InChIKey is UXNSPOFPYDMGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3/c1-2-24-23(30-27(34)35-17-18-6-4-3-5-7-18)15-26(33)31(24)22-12-13-25-19(14-22)16-29-32(25)21-10-8-20(28)9-11-21/h3-14,16,23-24H,2,15,17H2,1H3,(H,30,34).
What are the key properties of benzyl N-[2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate?
benzyl N-[2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate has a molecular weight of 472.52 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 138684692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).