(2S)-1-[4-[3-[(E)-2-(7-ethoxyimidazo[1,2-a]pyridin-2-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile

C25H23F2N5O3 — CID 160514335

IUPAC(2S)-1-[4-[3-[(E)-2-(7-ethoxyimidazo[1,2-a]pyridin-2-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
SMILESCCOc1ccn2cc(/C=C/c3cnccc3C(=O)CCC(=O)N3CC(F)(F)C[C@H]3C#N)nc2c1
InChIInChI=1S/C25H23F2N5O3/c1-2-35-20-8-10-31-15-18(30-23(31)11-20)4-3-17-14-29-9-7-21(17)22(33)5-6-24(34)32-16-25(26,27)12-19(32)13-28/h3-4,7-11,14-15,19H,2,5-6,12,16H2,1H3/b4-3+/t19-/m0/s1
InChIKeyQTLIZGGQXYTIQE-RTLBZRNLSA-N
MW479.49 g/mol
LogP4.02
Rot. Bonds8

About (2S)-1-[4-[3-[(E)-2-(7-ethoxyimidazo[1,2-a]pyridin-2-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile

(2S)-1-[4-[3-[(E)-2-(7-ethoxyimidazo[1,2-a]pyridin-2-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile (PubChem CID 160514335) has the molecular formula C25H23F2N5O3 and a molecular weight of 479.49 g/mol. Its IUPAC name is (2S)-1-[4-[3-[(E)-2-(7-ethoxyimidazo[1,2-a]pyridin-2-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[4-[3-[(E)-2-(7-ethoxyimidazo[1,2-a]pyridin-2-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
PubChem CID160514335
Molecular FormulaC25H23F2N5O3
Molecular Weight479.49 g/mol
Exact Mass479.18
IUPAC Name(2S)-1-[4-[3-[(E)-2-(7-ethoxyimidazo[1,2-a]pyridin-2-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
SMILESCCOc1ccn2cc(/C=C/c3cnccc3C(=O)CCC(=O)N3CC(F)(F)C[C@H]3C#N)nc2c1
InChIInChI=1S/C25H23F2N5O3/c1-2-35-20-8-10-31-15-18(30-23(31)11-20)4-3-17-14-29-9-7-21(17)22(33)5-6-24(34)32-16-25(26,27)12-19(32)13-28/h3-4,7-11,14-15,19H,2,5-6,12,16H2,1H3/b4-3+/t19-/m0/s1
InChIKeyQTLIZGGQXYTIQE-RTLBZRNLSA-N
XLogP4.02
TPSA100.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[4-[3-[(E)-2-(7-ethoxyimidazo[1,2-a]pyridin-2-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile with MolForge

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Related Compounds

N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-(7-ethoxyimidazo[1,2-a]pyridin-2-yl)ethenyl]pyridine-4-carboxamide
CID 150742116
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[(E)-2-(7-ethoxyimidazo[1,2-a]pyridin-2-yl)ethenyl]pyridine-4-carboxamide
CID 154976237
(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-oxo-4-(3-propan-2-yl-4-pyridinyl)butanoyl]pyrrolidine-2-carbonitrile
CID 161169303
(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-(3-pyridin-4-yl-4-pyridinyl)butanoyl]pyrrolidine-2-carbonitrile
CID 159791160
(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-(1-phenylethenyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile
CID 153202401
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]pyridine-4-carboxamide
CID 154979426
(2S)-1-[4-[3-[2-(2,3-dihydro-1H-inden-5-yl)ethynyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
CID 159306314
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[(E)-2-(5-methoxy-1-benzofuran-2-yl)ethenyl]pyridine-4-carboxamide
CID 154976157
(2S)-4,4-difluoro-1-[4-[6-[(E)-2-(4-methylcyclohexyl)ethenyl]quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
CID 158260389

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[3-[(E)-2-(7-ethoxyimidazo[1,2-a]pyridin-2-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile?
The IUPAC name of (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) is (2S)-1-[4-[3-[(E)-2-(7-ethoxyimidazo[1,2-a]pyridin-2-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[4-[3-[(E)-2-(7-ethoxyimidazo[1,2-a]pyridin-2-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[4-[3-[(E)-2-(7-ethoxyimidazo[1,2-a]pyridin-2-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile is CCOc1ccn2cc(/C=C/c3cnccc3C(=O)CCC(=O)N3CC(F)(F)C[C@H]3C#N)nc2c1.
What is the InChIKey of (2S)-1-[4-[3-[(E)-2-(7-ethoxyimidazo[1,2-a]pyridin-2-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile?
The InChIKey is QTLIZGGQXYTIQE-RTLBZRNLSA-N. The full InChI is InChI=1S/C25H23F2N5O3/c1-2-35-20-8-10-31-15-18(30-23(31)11-20)4-3-17-14-29-9-7-21(17)22(33)5-6-24(34)32-16-25(26,27)12-19(32)13-28/h3-4,7-11,14-15,19H,2,5-6,12,16H2,1H3/b4-3+/t19-/m0/s1.
What are the key properties of (2S)-1-[4-[3-[(E)-2-(7-ethoxyimidazo[1,2-a]pyridin-2-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile?
(2S)-1-[4-[3-[(E)-2-(7-ethoxyimidazo[1,2-a]pyridin-2-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile has a molecular weight of 479.49 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[3-[(E)-2-(7-ethoxyimidazo[1,2-a]pyridin-2-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 160514335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).