(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

C29H26FN3O3 — CID 167700621

IUPAC(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
SMILESCC1(F)C[C@@H](C#N)N(C(=O)CCC(=O)c2ccnc3ccc(-c4ccc5c(c4)CCC(=O)C5)cc23)C1
InChIInChI=1S/C29H26FN3O3/c1-29(30)15-22(16-31)33(17-29)28(36)9-8-27(35)24-10-11-32-26-7-5-21(14-25(24)26)18-2-3-20-13-23(34)6-4-19(20)12-18/h2-3,5,7,10-12,14,22H,4,6,8-9,13,15,17H2,1H3/t22-,29?/m0/s1
InChIKeyCBIHVHAVDQKKGO-RBQQCVMASA-N
MW483.54 g/mol
LogP4.78
Rot. Bonds5

About (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

(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 (PubChem CID 167700621) has the molecular formula C29H26FN3O3 and a molecular weight of 483.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167700621
Molecular FormulaC29H26FN3O3
Molecular Weight483.54 g/mol
Exact Mass483.20
IUPAC Name(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
SMILESCC1(F)C[C@@H](C#N)N(C(=O)CCC(=O)c2ccnc3ccc(-c4ccc5c(c4)CCC(=O)C5)cc23)C1
InChIInChI=1S/C29H26FN3O3/c1-29(30)15-22(16-31)33(17-29)28(36)9-8-27(35)24-10-11-32-26-7-5-21(14-25(24)26)18-2-3-20-13-23(34)6-4-19(20)12-18/h2-3,5,7,10-12,14,22H,4,6,8-9,13,15,17H2,1H3/t22-,29?/m0/s1
InChIKeyCBIHVHAVDQKKGO-RBQQCVMASA-N
XLogP4.78
TPSA91.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-fluoro-1-[4-[6-[6-(2-methoxyethoxy)-3-pyridinyl]quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile
CID 167618716
(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
(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-(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-[4-(2-oxopropyl)phenyl]quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile
CID 157344622
(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)-5,5-difluoro-1-[4-[6-(4-methoxyphenyl)quinolin-4-yl]-4-oxobutanoyl]piperidine-2-carbonitrile
CID 159973748
(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)-4,4-difluoro-1-[4-[6-[(E)-2-(4-methylcyclohexyl)ethenyl]quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
CID 158260389
(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-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]ethenyl]quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
CID 157462875
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(6-propan-2-yloxy-3-pyridinyl)quinoline-4-carboxamide
CID 154590816

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(F)C[C@@H](C#N)N(C(=O)CCC(=O)c2ccnc3ccc(-c4ccc5c(c4)CCC(=O)C5)cc23)C1.
What is the InChIKey of (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?
The InChIKey is CBIHVHAVDQKKGO-RBQQCVMASA-N. The full InChI is InChI=1S/C29H26FN3O3/c1-29(30)15-22(16-31)33(17-29)28(36)9-8-27(35)24-10-11-32-26-7-5-21(14-25(24)26)18-2-3-20-13-23(34)6-4-19(20)12-18/h2-3,5,7,10-12,14,22H,4,6,8-9,13,15,17H2,1H3/t22-,29?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 483.54 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167700621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).