(2R)-4-fluoro-2-methoxy-1-[4-[6-(4-methoxyphenyl)quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile

C27H26FN3O4 — CID 167675208

IUPAC(2R)-4-fluoro-2-methoxy-1-[4-[6-(4-methoxyphenyl)quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile
SMILESCOc1ccc(-c2ccc3nccc(C(=O)CCC(=O)N4CC(C)(F)C[C@]4(C#N)OC)c3c2)cc1
InChIInChI=1S/C27H26FN3O4/c1-26(28)15-27(16-29,35-3)31(17-26)25(33)11-10-24(32)21-12-13-30-23-9-6-19(14-22(21)23)18-4-7-20(34-2)8-5-18/h4-9,12-14H,10-11,15,17H2,1-3H3/t26?,27-/m1/s1
InChIKeyCEKRZVVRUJPTKN-SSYAZFEXSA-N
MW475.52 g/mol
LogP4.70
Rot. Bonds7

About (2R)-4-fluoro-2-methoxy-1-[4-[6-(4-methoxyphenyl)quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile

(2R)-4-fluoro-2-methoxy-1-[4-[6-(4-methoxyphenyl)quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile (PubChem CID 167675208) has the molecular formula C27H26FN3O4 and a molecular weight of 475.52 g/mol. Its IUPAC name is (2R)-4-fluoro-2-methoxy-1-[4-[6-(4-methoxyphenyl)quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2R)-4-fluoro-2-methoxy-1-[4-[6-(4-methoxyphenyl)quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile
PubChem CID167675208
Molecular FormulaC27H26FN3O4
Molecular Weight475.52 g/mol
Exact Mass475.19
IUPAC Name(2R)-4-fluoro-2-methoxy-1-[4-[6-(4-methoxyphenyl)quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile
SMILESCOc1ccc(-c2ccc3nccc(C(=O)CCC(=O)N4CC(C)(F)C[C@]4(C#N)OC)c3c2)cc1
InChIInChI=1S/C27H26FN3O4/c1-26(28)15-27(16-29,35-3)31(17-26)25(33)11-10-24(32)21-12-13-30-23-9-6-19(14-22(21)23)18-4-7-20(34-2)8-5-18/h4-9,12-14H,10-11,15,17H2,1-3H3/t26?,27-/m1/s1
InChIKeyCEKRZVVRUJPTKN-SSYAZFEXSA-N
XLogP4.70
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Biarylether amide quinoline, 4d
CID 44472994
Biarylether amide quinoline, 4e
CID 44472995
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-methoxyquinoline-4-carboxamide
CID 71667377
4-(4-methoxyphenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
CID 18436114
(3-methoxy-4-(quinolin-8-yl)phenyl)((1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 46890101
N-[2-[(2S)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 164616722
N-[2-[(2S)-2-[2-[(4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 164624962
[2-(4-Ethoxyphenyl)quinolin-4-yl](pyrrolidin-1-yl)methanone
CID 757764
Azepan-1-yl(2-(4-methoxyphenyl)-6-methylquinolin-4-yl)methanone
CID 1855682
4-(4-methoxyphenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
CID 18436112
1-[1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]indol-5-yl]ethanone
CID 56640863
7-((2,5-Dioxopyrrolidin-1-yl)methyl)-4-(2-fluoro-4-methoxyphenyl)quinoline-2-carboxamide
CID 71565669

Frequently Asked Questions

What is the IUPAC name of (2R)-4-fluoro-2-methoxy-1-[4-[6-(4-methoxyphenyl)quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile?
The IUPAC name of (2R)-4-fluoro-2-methoxy-1-[4-[6-(4-methoxyphenyl)quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile (CID 167675208) is (2R)-4-fluoro-2-methoxy-1-[4-[6-(4-methoxyphenyl)quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2R)-4-fluoro-2-methoxy-1-[4-[6-(4-methoxyphenyl)quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2R)-4-fluoro-2-methoxy-1-[4-[6-(4-methoxyphenyl)quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile is COc1ccc(-c2ccc3nccc(C(=O)CCC(=O)N4CC(C)(F)C[C@]4(C#N)OC)c3c2)cc1.
What is the InChIKey of (2R)-4-fluoro-2-methoxy-1-[4-[6-(4-methoxyphenyl)quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile?
The InChIKey is CEKRZVVRUJPTKN-SSYAZFEXSA-N. The full InChI is InChI=1S/C27H26FN3O4/c1-26(28)15-27(16-29,35-3)31(17-26)25(33)11-10-24(32)21-12-13-30-23-9-6-19(14-22(21)23)18-4-7-20(34-2)8-5-18/h4-9,12-14H,10-11,15,17H2,1-3H3/t26?,27-/m1/s1.
What are the key properties of (2R)-4-fluoro-2-methoxy-1-[4-[6-(4-methoxyphenyl)quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile?
(2R)-4-fluoro-2-methoxy-1-[4-[6-(4-methoxyphenyl)quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile has a molecular weight of 475.52 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-fluoro-2-methoxy-1-[4-[6-(4-methoxyphenyl)quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 167675208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).