(2S,4S)-1-[2-[[1-[(4-cyanophenyl)methylamino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

C19H24FN5O — CID 44560283

IUPAC(2S,4S)-1-[2-[[1-[(4-cyanophenyl)methylamino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)(CNCc1ccc(C#N)cc1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C19H24FN5O/c1-19(2,13-23-10-15-5-3-14(8-21)4-6-15)24-11-18(26)25-12-16(20)7-17(25)9-22/h3-6,16-17,23-24H,7,10-13H2,1-2H3/t16-,17-/m0/s1
InChIKeyWLCVQLGNSSZBDV-IRXDYDNUSA-N
MW357.43 g/mol
LogP1.48
Rot. Bonds7

About (2S,4S)-1-[2-[[1-[(4-cyanophenyl)methylamino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[2-[[1-[(4-cyanophenyl)methylamino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 44560283) has the molecular formula C19H24FN5O and a molecular weight of 357.43 g/mol. Its IUPAC name is (2S,4S)-1-[2-[[1-[(4-cyanophenyl)methylamino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[2-[[1-[(4-cyanophenyl)methylamino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID44560283
Molecular FormulaC19H24FN5O
Molecular Weight357.43 g/mol
Exact Mass357.20
IUPAC Name(2S,4S)-1-[2-[[1-[(4-cyanophenyl)methylamino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)(CNCc1ccc(C#N)cc1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C19H24FN5O/c1-19(2,13-23-10-15-5-3-14(8-21)4-6-15)24-11-18(26)25-12-16(20)7-17(25)9-22/h3-6,16-17,23-24H,7,10-13H2,1-2H3/t16-,17-/m0/s1
InChIKeyWLCVQLGNSSZBDV-IRXDYDNUSA-N
XLogP1.48
TPSA91.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,4S)-1-[2-[[1-[(4-cyanophenyl)methylamino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile 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 (2S,4S)-1-[2-[[1-[(4-cyanophenyl)methylamino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[2-[[1-[(4-cyanophenyl)methylamino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 44560283) is (2S,4S)-1-[2-[[1-[(4-cyanophenyl)methylamino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[2-[[1-[(4-cyanophenyl)methylamino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[2-[[1-[(4-cyanophenyl)methylamino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is CC(C)(CNCc1ccc(C#N)cc1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of (2S,4S)-1-[2-[[1-[(4-cyanophenyl)methylamino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is WLCVQLGNSSZBDV-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H24FN5O/c1-19(2,13-23-10-15-5-3-14(8-21)4-6-15)24-11-18(26)25-12-16(20)7-17(25)9-22/h3-6,16-17,23-24H,7,10-13H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (2S,4S)-1-[2-[[1-[(4-cyanophenyl)methylamino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[2-[[1-[(4-cyanophenyl)methylamino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 357.43 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[[1-[(4-cyanophenyl)methylamino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 44560283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).