(2S)-4,4-difluoro-1-[4-[6-(3-methyl-2H-1,3-benzothiazol-6-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile

C26H22F2N4O2S — CID 159473086

IUPAC(2S)-4,4-difluoro-1-[4-[6-(3-methyl-2H-1,3-benzothiazol-6-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
SMILESCN1CSc2cc(-c3ccc4nccc(C(=O)CCC(=O)N5CC(F)(F)C[C@H]5C#N)c4c3)ccc21
InChIInChI=1S/C26H22F2N4O2S/c1-31-15-35-24-11-17(3-5-22(24)31)16-2-4-21-20(10-16)19(8-9-30-21)23(33)6-7-25(34)32-14-26(27,28)12-18(32)13-29/h2-5,8-11,18H,6-7,12,14-15H2,1H3/t18-/m0/s1
InChIKeyLWASHTURGSFTEH-SFHVURJKSA-N
MW492.55 g/mol
LogP5.12
Rot. Bonds5

About (2S)-4,4-difluoro-1-[4-[6-(3-methyl-2H-1,3-benzothiazol-6-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile

(2S)-4,4-difluoro-1-[4-[6-(3-methyl-2H-1,3-benzothiazol-6-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile (PubChem CID 159473086) has the molecular formula C26H22F2N4O2S and a molecular weight of 492.55 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[4-[6-(3-methyl-2H-1,3-benzothiazol-6-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1-[4-[6-(3-methyl-2H-1,3-benzothiazol-6-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
PubChem CID159473086
Molecular FormulaC26H22F2N4O2S
Molecular Weight492.55 g/mol
Exact Mass492.14
IUPAC Name(2S)-4,4-difluoro-1-[4-[6-(3-methyl-2H-1,3-benzothiazol-6-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
SMILESCN1CSc2cc(-c3ccc4nccc(C(=O)CCC(=O)N5CC(F)(F)C[C@H]5C#N)c4c3)ccc21
InChIInChI=1S/C26H22F2N4O2S/c1-31-15-35-24-11-17(3-5-22(24)31)16-2-4-21-20(10-16)19(8-9-30-21)23(33)6-7-25(34)32-14-26(27,28)12-18(32)13-29/h2-5,8-11,18H,6-7,12,14-15H2,1H3/t18-/m0/s1
InChIKeyLWASHTURGSFTEH-SFHVURJKSA-N
XLogP5.12
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;sulfane
CID 158108761
(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-[6-[(E)-2-(4-methylcyclohexyl)ethenyl]quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
CID 158260389
(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)-4,4-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-fluoro-1-[4-[6-[6-(2-methoxyethoxy)-3-pyridinyl]quinolin-4-yl]-4-oxobutanoyl]-4-methylpyrrolidine-2-carbonitrile
CID 167618716
(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
(2S)-4-fluoro-4-methyl-1-[4-[6-(4-methylpiperazin-1-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
CID 167554197
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-oxo-4-(3-propan-2-yl-4-pyridinyl)butanoyl]pyrrolidine-2-carbonitrile
CID 161169303
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-quinazolin-6-ylquinoline-4-carboxamide
CID 154942099

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-[4-[6-(3-methyl-2H-1,3-benzothiazol-6-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (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) is (2S)-4,4-difluoro-1-[4-[6-(3-methyl-2H-1,3-benzothiazol-6-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-4,4-difluoro-1-[4-[6-(3-methyl-2H-1,3-benzothiazol-6-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-4,4-difluoro-1-[4-[6-(3-methyl-2H-1,3-benzothiazol-6-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile is CN1CSc2cc(-c3ccc4nccc(C(=O)CCC(=O)N5CC(F)(F)C[C@H]5C#N)c4c3)ccc21.
What is the InChIKey of (2S)-4,4-difluoro-1-[4-[6-(3-methyl-2H-1,3-benzothiazol-6-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is LWASHTURGSFTEH-SFHVURJKSA-N. The full InChI is InChI=1S/C26H22F2N4O2S/c1-31-15-35-24-11-17(3-5-22(24)31)16-2-4-21-20(10-16)19(8-9-30-21)23(33)6-7-25(34)32-14-26(27,28)12-18(32)13-29/h2-5,8-11,18H,6-7,12,14-15H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-1-[4-[6-(3-methyl-2H-1,3-benzothiazol-6-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
(2S)-4,4-difluoro-1-[4-[6-(3-methyl-2H-1,3-benzothiazol-6-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 492.55 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-1-[4-[6-(3-methyl-2H-1,3-benzothiazol-6-yl)quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 159473086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).