(2S)-4-fluoro-1-[4-[6-[6-(2-methoxyethoxy)-3-pyridinyl]quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile

C27H27FN4O4 — CID 167618716

IUPAC(2S)-4-fluoro-1-[4-[6-[6-(2-methoxyethoxy)-3-pyridinyl]quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile
SMILESCOCCOc1ccc(-c2ccc3nccc(C(=O)CCC(=O)N4CC(C)(F)C[C@H]4C#N)c3c2)cn1
InChIInChI=1S/C27H27FN4O4/c1-27(28)14-20(15-29)32(17-27)26(34)8-6-24(33)21-9-10-30-23-5-3-18(13-22(21)23)19-4-7-25(31-16-19)36-12-11-35-2/h3-5,7,9-10,13,16,20H,6,8,11-12,14,17H2,1-2H3/t20-,27?/m0/s1
InChIKeyBFPYUFWRYDXMBU-SVQMELKDSA-N
MW490.54 g/mol
LogP4.14
Rot. Bonds9

About (2S)-4-fluoro-1-[4-[6-[6-(2-methoxyethoxy)-3-pyridinyl]quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile

(2S)-4-fluoro-1-[4-[6-[6-(2-methoxyethoxy)-3-pyridinyl]quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile (PubChem CID 167618716) has the molecular formula C27H27FN4O4 and a molecular weight of 490.54 g/mol. Its IUPAC name is (2S)-4-fluoro-1-[4-[6-[6-(2-methoxyethoxy)-3-pyridinyl]quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-4-fluoro-1-[4-[6-[6-(2-methoxyethoxy)-3-pyridinyl]quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile
PubChem CID167618716
Molecular FormulaC27H27FN4O4
Molecular Weight490.54 g/mol
Exact Mass490.20
IUPAC Name(2S)-4-fluoro-1-[4-[6-[6-(2-methoxyethoxy)-3-pyridinyl]quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile
SMILESCOCCOc1ccc(-c2ccc3nccc(C(=O)CCC(=O)N4CC(C)(F)C[C@H]4C#N)c3c2)cn1
InChIInChI=1S/C27H27FN4O4/c1-27(28)14-20(15-29)32(17-27)26(34)8-6-24(33)21-9-10-30-23-5-3-18(13-22(21)23)19-4-7-25(31-16-19)36-12-11-35-2/h3-5,7,9-10,13,16,20H,6,8,11-12,14,17H2,1-2H3/t20-,27?/m0/s1
InChIKeyBFPYUFWRYDXMBU-SVQMELKDSA-N
XLogP4.14
TPSA105.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-fluoro-4-methyl-1-[4-oxo-4-[6-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile
CID 167700621
(2S)-4-fluoro-4-methyl-1-[4-[6-(4-methylpiperazin-1-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
CID 167554197
(2S)-4,4-difluoro-1-[4-oxo-4-[6-[4-(2-oxopropyl)phenyl]quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile
CID 157344622
(2S)-5,5-difluoro-1-[4-[6-(4-methoxyphenyl)quinolin-4-yl]-4-oxobutanoyl]piperidine-2-carbonitrile
CID 159973748
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(6-propan-2-yloxy-3-pyridinyl)quinoline-4-carboxamide
CID 154590816
(2S)-4,4-difluoro-1-[4-[6-(3-methyl-2H-1,3-benzothiazol-6-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
CID 159473086
(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;sulfane
CID 158108761
(2S)-4,4-difluoro-1-[4-oxo-4-[6-[(E)-2-(6-oxo-1H-pyridin-3-yl)ethenyl]quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile
CID 158376475
(2S)-1-(2-aminoacetyl)-4,4-difluoropyrrolidine-2-carbonitrile;6-bromoquinoline-4-carboxylic acid;6-(6-cyclopropyl-3-pyridinyl)quinoline-4-carboxylic acid;(2S)-1-[4-[6-(6-cyclopropyl-3-pyridinyl)quinolin-4-yl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride
CID 161397222
(2R)-4-fluoro-2-methoxy-1-[4-[6-(4-methoxyphenyl)quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile
CID 167675208
(2S)-4,4-difluoro-1-[4-[6-[(E)-2-(4-methylcyclohexyl)ethenyl]quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
CID 158260389
(2S)-1-[4-[6-[6-(dimethylamino)naphthalen-2-yl]quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-4-methylpyrrolidine-2-carbonitrile;(2S)-4-fluoro-4-methyl-1-[4-oxo-4-[6-(4-oxocyclohexa-1,5-dien-1-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;(2S)-4-fluoro-4-methyl-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;(2S)-4-fluoro-4-methyl-1-[4-oxo-4-[6-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;sulfane
CID 167700618

Frequently Asked Questions

What is the IUPAC name of (2S)-4-fluoro-1-[4-[6-[6-(2-methoxyethoxy)-3-pyridinyl]quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-4-fluoro-1-[4-[6-[6-(2-methoxyethoxy)-3-pyridinyl]quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile (CID 167618716) is (2S)-4-fluoro-1-[4-[6-[6-(2-methoxyethoxy)-3-pyridinyl]quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-4-fluoro-1-[4-[6-[6-(2-methoxyethoxy)-3-pyridinyl]quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-4-fluoro-1-[4-[6-[6-(2-methoxyethoxy)-3-pyridinyl]quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile is COCCOc1ccc(-c2ccc3nccc(C(=O)CCC(=O)N4CC(C)(F)C[C@H]4C#N)c3c2)cn1.
What is the InChIKey of (2S)-4-fluoro-1-[4-[6-[6-(2-methoxyethoxy)-3-pyridinyl]quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile?
The InChIKey is BFPYUFWRYDXMBU-SVQMELKDSA-N. The full InChI is InChI=1S/C27H27FN4O4/c1-27(28)14-20(15-29)32(17-27)26(34)8-6-24(33)21-9-10-30-23-5-3-18(13-22(21)23)19-4-7-25(31-16-19)36-12-11-35-2/h3-5,7,9-10,13,16,20H,6,8,11-12,14,17H2,1-2H3/t20-,27?/m0/s1.
What are the key properties of (2S)-4-fluoro-1-[4-[6-[6-(2-methoxyethoxy)-3-pyridinyl]quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile?
(2S)-4-fluoro-1-[4-[6-[6-(2-methoxyethoxy)-3-pyridinyl]quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile has a molecular weight of 490.54 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-fluoro-1-[4-[6-[6-(2-methoxyethoxy)-3-pyridinyl]quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 167618716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).