(2S)-1-[(2S)-3-[(1S,4S)-5-[1-(4-fluorophenyl)cyclopentyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile

C25H31FN4O2 — CID 70642196

IUPAC(2S)-1-[(2S)-3-[(1S,4S)-5-[1-(4-fluorophenyl)cyclopentyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile
SMILESC[C@@H](CN1C[C@@H]2C[C@H]1C(=O)N2C1(c2ccc(F)cc2)CCCC1)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C25H31FN4O2/c1-17(23(31)29-12-4-5-20(29)14-27)15-28-16-21-13-22(28)24(32)30(21)25(10-2-3-11-25)18-6-8-19(26)9-7-18/h6-9,17,20-22H,2-5,10-13,15-16H2,1H3/t17-,20-,21-,22-/m0/s1
InChIKeyYQHVZYSGIWYNFK-MQGJPIDWSA-N
MW438.55 g/mol
LogP3.03
Rot. Bonds5

About (2S)-1-[(2S)-3-[(1S,4S)-5-[1-(4-fluorophenyl)cyclopentyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-3-[(1S,4S)-5-[1-(4-fluorophenyl)cyclopentyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile (PubChem CID 70642196) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-[(1S,4S)-5-[1-(4-fluorophenyl)cyclopentyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-3-[(1S,4S)-5-[1-(4-fluorophenyl)cyclopentyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile
PubChem CID70642196
Molecular FormulaC25H31FN4O2
Molecular Weight438.55 g/mol
Exact Mass438.24
IUPAC Name(2S)-1-[(2S)-3-[(1S,4S)-5-[1-(4-fluorophenyl)cyclopentyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile
SMILESC[C@@H](CN1C[C@@H]2C[C@H]1C(=O)N2C1(c2ccc(F)cc2)CCCC1)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C25H31FN4O2/c1-17(23(31)29-12-4-5-20(29)14-27)15-28-16-21-13-22(28)24(32)30(21)25(10-2-3-11-25)18-6-8-19(26)9-7-18/h6-9,17,20-22H,2-5,10-13,15-16H2,1H3/t17-,20-,21-,22-/m0/s1
InChIKeyYQHVZYSGIWYNFK-MQGJPIDWSA-N
XLogP3.03
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2S)-3-[(1S,4S)-5-[1-(4-fluorophenyl)cyclopentyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-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)-1-[(2S)-3-[(1S,4S)-5-[1-(4-fluorophenyl)cyclopentyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-3-[(1S,4S)-5-[1-(4-fluorophenyl)cyclopentyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile (CID 70642196) is (2S)-1-[(2S)-3-[(1S,4S)-5-[1-(4-fluorophenyl)cyclopentyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-3-[(1S,4S)-5-[1-(4-fluorophenyl)cyclopentyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-3-[(1S,4S)-5-[1-(4-fluorophenyl)cyclopentyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile is C[C@@H](CN1C[C@@H]2C[C@H]1C(=O)N2C1(c2ccc(F)cc2)CCCC1)C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-[(2S)-3-[(1S,4S)-5-[1-(4-fluorophenyl)cyclopentyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is YQHVZYSGIWYNFK-MQGJPIDWSA-N. The full InChI is InChI=1S/C25H31FN4O2/c1-17(23(31)29-12-4-5-20(29)14-27)15-28-16-21-13-22(28)24(32)30(21)25(10-2-3-11-25)18-6-8-19(26)9-7-18/h6-9,17,20-22H,2-5,10-13,15-16H2,1H3/t17-,20-,21-,22-/m0/s1.
What are the key properties of (2S)-1-[(2S)-3-[(1S,4S)-5-[1-(4-fluorophenyl)cyclopentyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-3-[(1S,4S)-5-[1-(4-fluorophenyl)cyclopentyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 438.55 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3-[(1S,4S)-5-[1-(4-fluorophenyl)cyclopentyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 70642196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).