[5-[[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate

C26H29FN4O3 — CID 137359682

IUPAC[5-[[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)OC1CNC(C(=O)Nc2cc(C(N)(CCC3CC3)c3cccc(C#N)c3)ccc2F)C1
InChIInChI=1S/C26H29FN4O3/c1-16(32)34-21-13-24(30-15-21)25(33)31-23-12-20(7-8-22(23)27)26(29,10-9-17-5-6-17)19-4-2-3-18(11-19)14-28/h2-4,7-8,11-12,17,21,24,30H,5-6,9-10,13,15,29H2,1H3,(H,31,33)
InChIKeyFZLUFIIWWZRPJU-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.32
Rot. Bonds8

About [5-[[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate

[5-[[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate (PubChem CID 137359682) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is [5-[[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[5-[[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate
PubChem CID137359682
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Name[5-[[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)OC1CNC(C(=O)Nc2cc(C(N)(CCC3CC3)c3cccc(C#N)c3)ccc2F)C1
InChIInChI=1S/C26H29FN4O3/c1-16(32)34-21-13-24(30-15-21)25(33)31-23-12-20(7-8-22(23)27)26(29,10-9-17-5-6-17)19-4-2-3-18(11-19)14-28/h2-4,7-8,11-12,17,21,24,30H,5-6,9-10,13,15,29H2,1H3,(H,31,33)
InChIKeyFZLUFIIWWZRPJU-UHFFFAOYSA-N
XLogP3.32
TPSA117.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [5-[[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [5-[[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate (CID 137359682) is [5-[[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [5-[[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [5-[[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate is CC(=O)OC1CNC(C(=O)Nc2cc(C(N)(CCC3CC3)c3cccc(C#N)c3)ccc2F)C1.
What is the InChIKey of [5-[[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate?
The InChIKey is FZLUFIIWWZRPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-16(32)34-21-13-24(30-15-21)25(33)31-23-12-20(7-8-22(23)27)26(29,10-9-17-5-6-17)19-4-2-3-18(11-19)14-28/h2-4,7-8,11-12,17,21,24,30H,5-6,9-10,13,15,29H2,1H3,(H,31,33).
What are the key properties of [5-[[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate?
[5-[[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate has a molecular weight of 464.54 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 137359682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).