(2S)-4,4-difluoro-1-[4-[3-[(E)-2-(1H-indol-3-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile

C24H20F2N4O2 — CID 152887208

IUPAC(2S)-4,4-difluoro-1-[4-[3-[(E)-2-(1H-indol-3-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccncc1/C=C/c1c[nH]c2ccccc12
InChIInChI=1S/C24H20F2N4O2/c25-24(26)11-18(12-27)30(15-24)23(32)8-7-22(31)20-9-10-28-13-16(20)5-6-17-14-29-21-4-2-1-3-19(17)21/h1-6,9-10,13-14,18,29H,7-8,11,15H2/b6-5+/t18-/m0/s1
InChIKeyUCSWJVNPVCUZLH-QWNKOJSDSA-N
MW434.45 g/mol
LogP4.46
Rot. Bonds6

About (2S)-4,4-difluoro-1-[4-[3-[(E)-2-(1H-indol-3-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile

(2S)-4,4-difluoro-1-[4-[3-[(E)-2-(1H-indol-3-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile (PubChem CID 152887208) has the molecular formula C24H20F2N4O2 and a molecular weight of 434.45 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[4-[3-[(E)-2-(1H-indol-3-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1-[4-[3-[(E)-2-(1H-indol-3-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
PubChem CID152887208
Molecular FormulaC24H20F2N4O2
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name(2S)-4,4-difluoro-1-[4-[3-[(E)-2-(1H-indol-3-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccncc1/C=C/c1c[nH]c2ccccc12
InChIInChI=1S/C24H20F2N4O2/c25-24(26)11-18(12-27)30(15-24)23(32)8-7-22(31)20-9-10-28-13-16(20)5-6-17-14-29-21-4-2-1-3-19(17)21/h1-6,9-10,13-14,18,29H,7-8,11,15H2/b6-5+/t18-/m0/s1
InChIKeyUCSWJVNPVCUZLH-QWNKOJSDSA-N
XLogP4.46
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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-(1-phenylethenyl)-4-pyridinyl]butanoyl]pyrrolidine-2-carbonitrile
CID 153202401
(2S)-4,4-difluoro-1-[4-oxo-4-(3-pyridin-4-yl-4-pyridinyl)butanoyl]pyrrolidine-2-carbonitrile
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(2S)-4,4-difluoro-1-[4-oxo-4-(3-propan-2-yl-4-pyridinyl)butanoyl]pyrrolidine-2-carbonitrile
CID 161169303
(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
3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide
CID 154976208
(2S)-1-[4-[3-[2-(2,3-dihydro-1H-inden-5-yl)ethynyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
CID 159306314
3-[(E)-2-(1-benzofuran-2-yl)ethenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide
CID 154966335
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)-4,4-difluoro-1-[4-[6-[(E)-2-(4-methylcyclohexyl)ethenyl]quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
CID 158260389
(2S)-4,4-difluoro-1-[4-oxo-4-[6-[4-(2-oxopropyl)phenyl]quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile
CID 157344622
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(5-fluoronaphthalen-1-yl)pyridine-4-carboxamide
CID 152541938

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-[4-[3-[(E)-2-(1H-indol-3-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-4,4-difluoro-1-[4-[3-[(E)-2-(1H-indol-3-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile (CID 152887208) is (2S)-4,4-difluoro-1-[4-[3-[(E)-2-(1H-indol-3-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-4,4-difluoro-1-[4-[3-[(E)-2-(1H-indol-3-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-4,4-difluoro-1-[4-[3-[(E)-2-(1H-indol-3-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccncc1/C=C/c1c[nH]c2ccccc12.
What is the InChIKey of (2S)-4,4-difluoro-1-[4-[3-[(E)-2-(1H-indol-3-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is UCSWJVNPVCUZLH-QWNKOJSDSA-N. The full InChI is InChI=1S/C24H20F2N4O2/c25-24(26)11-18(12-27)30(15-24)23(32)8-7-22(31)20-9-10-28-13-16(20)5-6-17-14-29-21-4-2-1-3-19(17)21/h1-6,9-10,13-14,18,29H,7-8,11,15H2/b6-5+/t18-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-1-[4-[3-[(E)-2-(1H-indol-3-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
(2S)-4,4-difluoro-1-[4-[3-[(E)-2-(1H-indol-3-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 434.45 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-1-[4-[3-[(E)-2-(1H-indol-3-yl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 152887208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).