(5S)-5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-[(2S)-2-piperidin-1-yl-2-pyridin-3-ylethyl]pyrrolidin-2-one

C25H33FN4O — CID 42383163

IUPAC(5S)-5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-[(2S)-2-piperidin-1-yl-2-pyridin-3-ylethyl]pyrrolidin-2-one
SMILESO=C1CC[C@@H](CCNCc2ccccc2F)N1C[C@H](c1cccnc1)N1CCCCC1
InChIInChI=1S/C25H33FN4O/c26-23-9-3-2-7-20(23)17-28-14-12-22-10-11-25(31)30(22)19-24(21-8-6-13-27-18-21)29-15-4-1-5-16-29/h2-3,6-9,13,18,22,24,28H,1,4-5,10-12,14-17,19H2/t22-,24+/m0/s1
InChIKeyCDJVABFBWVRXFK-LADGPHEKSA-N
MW424.56 g/mol
LogP3.92
Rot. Bonds9

About (5S)-5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-[(2S)-2-piperidin-1-yl-2-pyridin-3-ylethyl]pyrrolidin-2-one

(5S)-5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-[(2S)-2-piperidin-1-yl-2-pyridin-3-ylethyl]pyrrolidin-2-one (PubChem CID 42383163) has the molecular formula C25H33FN4O and a molecular weight of 424.56 g/mol. Its IUPAC name is (5S)-5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-[(2S)-2-piperidin-1-yl-2-pyridin-3-ylethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-[(2S)-2-piperidin-1-yl-2-pyridin-3-ylethyl]pyrrolidin-2-one
PubChem CID42383163
Molecular FormulaC25H33FN4O
Molecular Weight424.56 g/mol
Exact Mass424.26
IUPAC Name(5S)-5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-[(2S)-2-piperidin-1-yl-2-pyridin-3-ylethyl]pyrrolidin-2-one
SMILESO=C1CC[C@@H](CCNCc2ccccc2F)N1C[C@H](c1cccnc1)N1CCCCC1
InChIInChI=1S/C25H33FN4O/c26-23-9-3-2-7-20(23)17-28-14-12-22-10-11-25(31)30(22)19-24(21-8-6-13-27-18-21)29-15-4-1-5-16-29/h2-3,6-9,13,18,22,24,28H,1,4-5,10-12,14-17,19H2/t22-,24+/m0/s1
InChIKeyCDJVABFBWVRXFK-LADGPHEKSA-N
XLogP3.92
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-[(2S)-2-piperidin-1-yl-2-pyridin-3-ylethyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-[(2S)-2-piperidin-1-yl-2-pyridin-3-ylethyl]pyrrolidin-2-one (CID 42383163) is (5S)-5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-[(2S)-2-piperidin-1-yl-2-pyridin-3-ylethyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-[(2S)-2-piperidin-1-yl-2-pyridin-3-ylethyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-[(2S)-2-piperidin-1-yl-2-pyridin-3-ylethyl]pyrrolidin-2-one is O=C1CC[C@@H](CCNCc2ccccc2F)N1C[C@H](c1cccnc1)N1CCCCC1.
What is the InChIKey of (5S)-5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-[(2S)-2-piperidin-1-yl-2-pyridin-3-ylethyl]pyrrolidin-2-one?
The InChIKey is CDJVABFBWVRXFK-LADGPHEKSA-N. The full InChI is InChI=1S/C25H33FN4O/c26-23-9-3-2-7-20(23)17-28-14-12-22-10-11-25(31)30(22)19-24(21-8-6-13-27-18-21)29-15-4-1-5-16-29/h2-3,6-9,13,18,22,24,28H,1,4-5,10-12,14-17,19H2/t22-,24+/m0/s1.
What are the key properties of (5S)-5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-[(2S)-2-piperidin-1-yl-2-pyridin-3-ylethyl]pyrrolidin-2-one?
(5S)-5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-[(2S)-2-piperidin-1-yl-2-pyridin-3-ylethyl]pyrrolidin-2-one has a molecular weight of 424.56 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-[(2S)-2-piperidin-1-yl-2-pyridin-3-ylethyl]pyrrolidin-2-one is sourced from PubChem (CID 42383163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).