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

C26H29FN4O3 — CID 137359680

IUPAC[(3R,5R)-5-[[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CN[C@@H](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)/t21-,24-,26?/m1/s1
InChIKeyFZLUFIIWWZRPJU-KRNSLYCCSA-N
MW464.54 g/mol
LogP3.32
Rot. Bonds8

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

[(3R,5R)-5-[[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate (PubChem CID 137359680) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is [(3R,5R)-5-[[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5R)-5-[[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate
PubChem CID137359680
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Name[(3R,5R)-5-[[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CN[C@@H](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)/t21-,24-,26?/m1/s1
InChIKeyFZLUFIIWWZRPJU-KRNSLYCCSA-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

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-[[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(3R,5R)-5-[[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate (CID 137359680) is [(3R,5R)-5-[[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3R,5R)-5-[[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3R,5R)-5-[[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate is CC(=O)O[C@H]1CN[C@@H](C(=O)Nc2cc(C(N)(CCC3CC3)c3cccc(C#N)c3)ccc2F)C1.
What is the InChIKey of [(3R,5R)-5-[[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate?
The InChIKey is FZLUFIIWWZRPJU-KRNSLYCCSA-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)/t21-,24-,26?/m1/s1.
What are the key properties of [(3R,5R)-5-[[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate?
[(3R,5R)-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 [(3R,5R)-5-[[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 137359680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).