(2S)-1-[4-[3-[2-(2,3-dihydro-1H-inden-5-yl)ethynyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile

C25H21F2N3O2 — CID 159306314

IUPAC(2S)-1-[4-[3-[2-(2,3-dihydro-1H-inden-5-yl)ethynyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccncc1C#Cc1ccc2c(c1)CCC2
InChIInChI=1S/C25H21F2N3O2/c26-25(27)13-21(14-28)30(16-25)24(32)9-8-23(31)22-10-11-29-15-20(22)7-5-17-4-6-18-2-1-3-19(18)12-17/h4,6,10-12,15,21H,1-3,8-9,13,16H2/t21-/m0/s1
InChIKeyLBYQCRFBGOLUJH-NRFANRHFSA-N
MW433.46 g/mol
LogP3.69
Rot. Bonds4

About (2S)-1-[4-[3-[2-(2,3-dihydro-1H-inden-5-yl)ethynyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile

(2S)-1-[4-[3-[2-(2,3-dihydro-1H-inden-5-yl)ethynyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile (PubChem CID 159306314) has the molecular formula C25H21F2N3O2 and a molecular weight of 433.46 g/mol. Its IUPAC name is (2S)-1-[4-[3-[2-(2,3-dihydro-1H-inden-5-yl)ethynyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[4-[3-[2-(2,3-dihydro-1H-inden-5-yl)ethynyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
PubChem CID159306314
Molecular FormulaC25H21F2N3O2
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name(2S)-1-[4-[3-[2-(2,3-dihydro-1H-inden-5-yl)ethynyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccncc1C#Cc1ccc2c(c1)CCC2
InChIInChI=1S/C25H21F2N3O2/c26-25(27)13-21(14-28)30(16-25)24(32)9-8-23(31)22-10-11-29-15-20(22)7-5-17-4-6-18-2-1-3-19(18)12-17/h4,6,10-12,15,21H,1-3,8-9,13,16H2/t21-/m0/s1
InChIKeyLBYQCRFBGOLUJH-NRFANRHFSA-N
XLogP3.69
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-1-[4-[3-[2-(2,3-dihydro-1H-inden-5-yl)ethynyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile with MolForge

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Related Compounds

(2S)-4,4-difluoro-1-[4-oxo-4-[3-(2-pyridin-4-ylethynyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile
CID 149311156
(2S)-4,4-difluoro-1-[4-oxo-4-(3-pyridin-4-yl-4-pyridinyl)butanoyl]pyrrolidine-2-carbonitrile
CID 159791160
(2S)-4,4-difluoro-1-[4-oxo-4-(3-propan-2-yl-4-pyridinyl)butanoyl]pyrrolidine-2-carbonitrile
CID 161169303
(2S)-4,4-difluoro-1-[4-oxo-4-[3-(1-phenylethenyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile
CID 153202401
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2-pyridin-3-ylethynyl)pyridine-4-carboxamide
CID 151625483
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-(6-methoxy-3-pyridinyl)ethynyl]pyridine-4-carboxamide
CID 151291732
(2S)-1-[4-[3-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
CID 160717206
(2S)-4,4-difluoro-1-[4-[3-[(E)-2-(1H-indol-3-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
CID 152887208
(2S)-4,4-difluoro-1-(4-oxo-4-pyrazolo[1,5-a]pyridin-5-ylbutanoyl)pyrrolidine-2-carbonitrile
CID 158836211
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[(E)-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethenyl]pyridine-4-carboxamide
CID 154976143
(2S)-4,4-difluoro-1-[4-oxo-4-[6-[4-(2-oxopropyl)phenyl]quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile
CID 157344622
(2S)-1-[4-[3-[(E)-2-(7-ethoxyimidazo[1,2-a]pyridin-2-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
CID 160514335

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[3-[2-(2,3-dihydro-1H-inden-5-yl)ethynyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[4-[3-[2-(2,3-dihydro-1H-inden-5-yl)ethynyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile (CID 159306314) is (2S)-1-[4-[3-[2-(2,3-dihydro-1H-inden-5-yl)ethynyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[4-[3-[2-(2,3-dihydro-1H-inden-5-yl)ethynyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[4-[3-[2-(2,3-dihydro-1H-inden-5-yl)ethynyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile is N#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccncc1C#Cc1ccc2c(c1)CCC2.
What is the InChIKey of (2S)-1-[4-[3-[2-(2,3-dihydro-1H-inden-5-yl)ethynyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile?
The InChIKey is LBYQCRFBGOLUJH-NRFANRHFSA-N. The full InChI is InChI=1S/C25H21F2N3O2/c26-25(27)13-21(14-28)30(16-25)24(32)9-8-23(31)22-10-11-29-15-20(22)7-5-17-4-6-18-2-1-3-19(18)12-17/h4,6,10-12,15,21H,1-3,8-9,13,16H2/t21-/m0/s1.
What are the key properties of (2S)-1-[4-[3-[2-(2,3-dihydro-1H-inden-5-yl)ethynyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile?
(2S)-1-[4-[3-[2-(2,3-dihydro-1H-inden-5-yl)ethynyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile has a molecular weight of 433.46 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[3-[2-(2,3-dihydro-1H-inden-5-yl)ethynyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 159306314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).