(2S)-4,4-difluoro-1-[4-oxo-4-[3-(2-pyridin-4-ylethynyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile

C21H16F2N4O2 — CID 149311156

IUPAC(2S)-4,4-difluoro-1-[4-oxo-4-[3-(2-pyridin-4-ylethynyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccncc1C#Cc1ccncc1
InChIInChI=1S/C21H16F2N4O2/c22-21(23)11-17(12-24)27(14-21)20(29)4-3-19(28)18-7-10-26-13-16(18)2-1-15-5-8-25-9-6-15/h5-10,13,17H,3-4,11,14H2/t17-/m0/s1
InChIKeyXYPYJEPQLNRMRI-KRWDZBQOSA-N
MW394.38 g/mol
LogP2.60
Rot. Bonds4

About (2S)-4,4-difluoro-1-[4-oxo-4-[3-(2-pyridin-4-ylethynyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile

(2S)-4,4-difluoro-1-[4-oxo-4-[3-(2-pyridin-4-ylethynyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile (PubChem CID 149311156) has the molecular formula C21H16F2N4O2 and a molecular weight of 394.38 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[4-oxo-4-[3-(2-pyridin-4-ylethynyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1-[4-oxo-4-[3-(2-pyridin-4-ylethynyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile
PubChem CID149311156
Molecular FormulaC21H16F2N4O2
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name(2S)-4,4-difluoro-1-[4-oxo-4-[3-(2-pyridin-4-ylethynyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccncc1C#Cc1ccncc1
InChIInChI=1S/C21H16F2N4O2/c22-21(23)11-17(12-24)27(14-21)20(29)4-3-19(28)18-7-10-26-13-16(18)2-1-15-5-8-25-9-6-15/h5-10,13,17H,3-4,11,14H2/t17-/m0/s1
InChIKeyXYPYJEPQLNRMRI-KRWDZBQOSA-N
XLogP2.60
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-4,4-difluoro-1-[4-oxo-4-[3-(2-pyridin-4-ylethynyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-2,4,5-trifluoro-N-(pyridin-3-ylmethyl)benzamide
CID 24731107
N-[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-3-phenylpyridine-4-carboxamide
CID 152262731
N-[(2S)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]-3-phenylpyridine-4-carboxamide
CID 152262732
[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-pyridin-4-yl-methanone
CID 646710
4-({3-[1-(2,3-Difluorobenzyl)-4-piperidinyl]-1-pyrrolidinyl}carbonyl)pyridine
CID 45243502
4-(2-Pyridin-4-ylpyrrolidine-1-carbonyl)benzonitrile
CID 45836489
N-{8-[3-(Trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-YL}pyridine-4-carboxamide
CID 91912325
1-[(Pyridin-3-YL)methyl]-3-{4-[3-(trifluoromethyl)benzoyl]piperazin-1-YL}pyrrolidin-2-one
CID 91913114
3-[4-(4-Fluorobenzoyl)piperazino]-1-(3-pyridylmethyl)-2-pyrrolidinone
CID 91925964
1-[(Pyridin-3-YL)methyl]-3-{4-[4-(trifluoromethyl)benzoyl]piperazin-1-YL}pyrrolidin-2-one
CID 91925970
3-[4-(3,5-Difluorobenzoyl)piperazin-1-YL]-1-[(pyridin-3-YL)methyl]pyrrolidin-2-one
CID 91925972
1-[2-(Dimethylamino)ethyl]-9-(3-fluoropyridine-4-carbonyl)-1,9-diazaspiro[4.5]decan-2-one
CID 118744597

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-[4-oxo-4-[3-(2-pyridin-4-ylethynyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-4,4-difluoro-1-[4-oxo-4-[3-(2-pyridin-4-ylethynyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile (CID 149311156) is (2S)-4,4-difluoro-1-[4-oxo-4-[3-(2-pyridin-4-ylethynyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-4,4-difluoro-1-[4-oxo-4-[3-(2-pyridin-4-ylethynyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-4,4-difluoro-1-[4-oxo-4-[3-(2-pyridin-4-ylethynyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccncc1C#Cc1ccncc1.
What is the InChIKey of (2S)-4,4-difluoro-1-[4-oxo-4-[3-(2-pyridin-4-ylethynyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is XYPYJEPQLNRMRI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H16F2N4O2/c22-21(23)11-17(12-24)27(14-21)20(29)4-3-19(28)18-7-10-26-13-16(18)2-1-15-5-8-25-9-6-15/h5-10,13,17H,3-4,11,14H2/t17-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-1-[4-oxo-4-[3-(2-pyridin-4-ylethynyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile?
(2S)-4,4-difluoro-1-[4-oxo-4-[3-(2-pyridin-4-ylethynyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 394.38 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-1-[4-oxo-4-[3-(2-pyridin-4-ylethynyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 149311156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).