(2S)-1-[2-[[3-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile

C21H25F2N5O3 — CID 11604454

IUPAC(2S)-1-[2-[[3-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNCCC(=O)N1CCN(C(=O)c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C21H25F2N5O3/c22-16-10-15(11-17(23)12-16)21(31)27-8-6-26(7-9-27)19(29)3-4-25-14-20(30)28-5-1-2-18(28)13-24/h10-12,18,25H,1-9,14H2/t18-/m0/s1
InChIKeyFFVYIARXOOWGNK-SFHVURJKSA-N
MW433.46 g/mol
LogP0.74
Rot. Bonds6

About (2S)-1-[2-[[3-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[3-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 11604454) has the molecular formula C21H25F2N5O3 and a molecular weight of 433.46 g/mol. Its IUPAC name is (2S)-1-[2-[[3-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[3-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID11604454
Molecular FormulaC21H25F2N5O3
Molecular Weight433.46 g/mol
Exact Mass433.19
IUPAC Name(2S)-1-[2-[[3-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNCCC(=O)N1CCN(C(=O)c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C21H25F2N5O3/c22-16-10-15(11-17(23)12-16)21(31)27-8-6-26(7-9-27)19(29)3-4-25-14-20(30)28-5-1-2-18(28)13-24/h10-12,18,25H,1-9,14H2/t18-/m0/s1
InChIKeyFFVYIARXOOWGNK-SFHVURJKSA-N
XLogP0.74
TPSA96.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-{[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl}benzamide
CID 5494422
N-Benzyl-3-[2-(2-cyano-(S)-pyrrolidin-1-yl)-2-oxoethylamino]-propionamide
CID 11645337
(2S)-1-[(2S)-2-amino-4-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}-4-oxobutanoyl]pyrrolidine-2-carbonitrile
CID 23646026
(2S)-1-(2-{[4-(6,8-difluoro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino}acetyl)pyrrolidine-2-carbonitrile
CID 11538673
(2S)-1-(2-{[3-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-oxopropyl]amino}acetyl)pyrrolidine-2-carbonitrile
CID 11581247
N-{[(2R,5S)-5-{[(2S)-2-cyanopyrrolidin-1-yl]carbonyl}pyrrolidin-2-yl]methyl}benzamide
CID 11624012
3-[2-(2-cyano-(S)-pyrrolidin-1-yl)-2-oxoethylamino]-N-(3,5-difluorobenzyl)propionamide
CID 11717268
Cyclohexylalanine derived inhibitor, 20
CID 23647721
N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 2097244
2-fluoro-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]benzamide
CID 2449503
3-[1-(3-Fluoro-benzoyl)-piperidin-4-ylamino]-pyrrolidine-2,5-dione
CID 2997104
N-(8-Benzyl-8-aza-bicyclo[3.2.1]oct-3-yl)-3-fluoro-benzamide
CID 3217171

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[3-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[3-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 11604454) is (2S)-1-[2-[[3-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[3-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[3-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNCCC(=O)N1CCN(C(=O)c2cc(F)cc(F)c2)CC1.
What is the InChIKey of (2S)-1-[2-[[3-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is FFVYIARXOOWGNK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25F2N5O3/c22-16-10-15(11-17(23)12-16)21(31)27-8-6-26(7-9-27)19(29)3-4-25-14-20(30)28-5-1-2-18(28)13-24/h10-12,18,25H,1-9,14H2/t18-/m0/s1.
What are the key properties of (2S)-1-[2-[[3-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[3-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 433.46 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[3-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11604454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).