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

C30H25ClFN3O3 — CID 167689915

IUPAC(2R)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-2-methoxy-4-methylpyrrolidine-2-carbonitrile
SMILESCO[C@@]1(C#N)CC(C)(F)CN1C(=O)CCC(=O)c1ccnc2ccc(-c3ccc4cc(Cl)ccc4c3)cc12
InChIInChI=1S/C30H25ClFN3O3/c1-29(32)16-30(17-33,38-2)35(18-29)28(37)10-9-27(36)24-11-12-34-26-8-6-22(15-25(24)26)19-3-4-21-14-23(31)7-5-20(21)13-19/h3-8,11-15H,9-10,16,18H2,1-2H3/t29?,30-/m1/s1
InChIKeyUZZFEKNQRUFSGJ-BDCODIICSA-N
MW530.00 g/mol
LogP6.50
Rot. Bonds6

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

(2R)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-2-methoxy-4-methylpyrrolidine-2-carbonitrile (PubChem CID 167689915) has the molecular formula C30H25ClFN3O3 and a molecular weight of 530.00 g/mol. Its IUPAC name is (2R)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-2-methoxy-4-methylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2R)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-2-methoxy-4-methylpyrrolidine-2-carbonitrile
PubChem CID167689915
Molecular FormulaC30H25ClFN3O3
Molecular Weight530.00 g/mol
Exact Mass529.16
IUPAC Name(2R)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-2-methoxy-4-methylpyrrolidine-2-carbonitrile
SMILESCO[C@@]1(C#N)CC(C)(F)CN1C(=O)CCC(=O)c1ccnc2ccc(-c3ccc4cc(Cl)ccc4c3)cc12
InChIInChI=1S/C30H25ClFN3O3/c1-29(32)16-30(17-33,38-2)35(18-29)28(37)10-9-27(36)24-11-12-34-26-8-6-22(15-25(24)26)19-3-4-21-14-23(31)7-5-20(21)13-19/h3-8,11-15H,9-10,16,18H2,1-2H3/t29?,30-/m1/s1
InChIKeyUZZFEKNQRUFSGJ-BDCODIICSA-N
XLogP6.50
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.00
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-fluoro-2-methoxy-1-[4-[6-(4-methoxyphenyl)quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile
CID 167675208
6-(6-chloronaphthalen-2-yl)-N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 153196878
(2S)-5,5-difluoro-1-[4-[6-(4-methoxyphenyl)quinolin-4-yl]-4-oxobutanoyl]piperidine-2-carbonitrile
CID 159973748
6-(6-chloronaphthalen-2-yl)-N-[2-[(2R)-2-cyano-4,4-difluoro-2-phenylpyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 154966274
(2S)-4-fluoro-1-[4-[6-[6-(2-methoxyethoxy)-3-pyridinyl]quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile
CID 167618716
(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
N-[2-(2-cyano-4,4-difluoro-2-methoxypyrrolidin-1-yl)-2-oxoethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-4-carboxamide
CID 151729711
6-(4-chlorophenyl)-N-[2-[(2S)-2-cyano-2-ethyl-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 154966204
(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
N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-6-(4-methoxyphenyl)quinoline-4-carboxamide
CID 154966246
(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 (2R)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-2-methoxy-4-methylpyrrolidine-2-carbonitrile?
The IUPAC name of (2R)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-2-methoxy-4-methylpyrrolidine-2-carbonitrile (CID 167689915) is (2R)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-2-methoxy-4-methylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2R)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-2-methoxy-4-methylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2R)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-2-methoxy-4-methylpyrrolidine-2-carbonitrile is CO[C@@]1(C#N)CC(C)(F)CN1C(=O)CCC(=O)c1ccnc2ccc(-c3ccc4cc(Cl)ccc4c3)cc12.
What is the InChIKey of (2R)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-2-methoxy-4-methylpyrrolidine-2-carbonitrile?
The InChIKey is UZZFEKNQRUFSGJ-BDCODIICSA-N. The full InChI is InChI=1S/C30H25ClFN3O3/c1-29(32)16-30(17-33,38-2)35(18-29)28(37)10-9-27(36)24-11-12-34-26-8-6-22(15-25(24)26)19-3-4-21-14-23(31)7-5-20(21)13-19/h3-8,11-15H,9-10,16,18H2,1-2H3/t29?,30-/m1/s1.
What are the key properties of (2R)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-2-methoxy-4-methylpyrrolidine-2-carbonitrile?
(2R)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-2-methoxy-4-methylpyrrolidine-2-carbonitrile has a molecular weight of 530.00 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[6-(6-chloronaphthalen-2-yl)quinolin-4-yl]-4-oxobutanoyl]-4-fluoro-2-methoxy-4-methylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 167689915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).