(2S)-4,4-difluoro-1-[4-[6-[(E)-2-(4-methylcyclohexyl)ethenyl]quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile

C27H29F2N3O2 — CID 158260389

IUPAC(2S)-4,4-difluoro-1-[4-[6-[(E)-2-(4-methylcyclohexyl)ethenyl]quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
SMILESCC1CCC(/C=C/c2ccc3nccc(C(=O)CCC(=O)N4CC(F)(F)C[C@H]4C#N)c3c2)CC1
InChIInChI=1S/C27H29F2N3O2/c1-18-2-4-19(5-3-18)6-7-20-8-9-24-23(14-20)22(12-13-31-24)25(33)10-11-26(34)32-17-27(28,29)15-21(32)16-30/h6-9,12-14,18-19,21H,2-5,10-11,15,17H2,1H3/b7-6+/t18?,19?,21-/m0/s1
InChIKeyGHUNOZJDDGOBDO-RIHIOWDISA-N
MW465.54 g/mol
LogP5.80
Rot. Bonds6

About (2S)-4,4-difluoro-1-[4-[6-[(E)-2-(4-methylcyclohexyl)ethenyl]quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile

(2S)-4,4-difluoro-1-[4-[6-[(E)-2-(4-methylcyclohexyl)ethenyl]quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile (PubChem CID 158260389) has the molecular formula C27H29F2N3O2 and a molecular weight of 465.54 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[4-[6-[(E)-2-(4-methylcyclohexyl)ethenyl]quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1-[4-[6-[(E)-2-(4-methylcyclohexyl)ethenyl]quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
PubChem CID158260389
Molecular FormulaC27H29F2N3O2
Molecular Weight465.54 g/mol
Exact Mass465.22
IUPAC Name(2S)-4,4-difluoro-1-[4-[6-[(E)-2-(4-methylcyclohexyl)ethenyl]quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile
SMILESCC1CCC(/C=C/c2ccc3nccc(C(=O)CCC(=O)N4CC(F)(F)C[C@H]4C#N)c3c2)CC1
InChIInChI=1S/C27H29F2N3O2/c1-18-2-4-19(5-3-18)6-7-20-8-9-24-23(14-20)22(12-13-31-24)25(33)10-11-26(34)32-17-27(28,29)15-21(32)16-30/h6-9,12-14,18-19,21H,2-5,10-11,15,17H2,1H3/b7-6+/t18?,19?,21-/m0/s1
InChIKeyGHUNOZJDDGOBDO-RIHIOWDISA-N
XLogP5.80
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.54
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(4-hydroxycyclohexyl)ethenyl]quinoline-4-carboxamide
CID 154976239
(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)-4,4-difluoro-1-[4-oxo-4-[6-[4-(2-oxopropyl)phenyl]quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile
CID 157344622
(2S)-1-[4-[3-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
CID 160717206
(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-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-2-(2-methoxy-4-pyridinyl)ethenyl]quinoline-4-carboxamide
CID 150109043
(E)-3-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]prop-2-enoic acid
CID 154961053
(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
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(2-pyridin-2-ylethenyl)quinoline-4-carboxamide
CID 151377138
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[2-[4-(trifluoromethoxy)phenyl]ethenyl]quinoline-4-carboxamide
CID 151272634

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-[4-[6-[(E)-2-(4-methylcyclohexyl)ethenyl]quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-4,4-difluoro-1-[4-[6-[(E)-2-(4-methylcyclohexyl)ethenyl]quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile (CID 158260389) is (2S)-4,4-difluoro-1-[4-[6-[(E)-2-(4-methylcyclohexyl)ethenyl]quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-4,4-difluoro-1-[4-[6-[(E)-2-(4-methylcyclohexyl)ethenyl]quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-4,4-difluoro-1-[4-[6-[(E)-2-(4-methylcyclohexyl)ethenyl]quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile is CC1CCC(/C=C/c2ccc3nccc(C(=O)CCC(=O)N4CC(F)(F)C[C@H]4C#N)c3c2)CC1.
What is the InChIKey of (2S)-4,4-difluoro-1-[4-[6-[(E)-2-(4-methylcyclohexyl)ethenyl]quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is GHUNOZJDDGOBDO-RIHIOWDISA-N. The full InChI is InChI=1S/C27H29F2N3O2/c1-18-2-4-19(5-3-18)6-7-20-8-9-24-23(14-20)22(12-13-31-24)25(33)10-11-26(34)32-17-27(28,29)15-21(32)16-30/h6-9,12-14,18-19,21H,2-5,10-11,15,17H2,1H3/b7-6+/t18?,19?,21-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-1-[4-[6-[(E)-2-(4-methylcyclohexyl)ethenyl]quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
(2S)-4,4-difluoro-1-[4-[6-[(E)-2-(4-methylcyclohexyl)ethenyl]quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 465.54 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-1-[4-[6-[(E)-2-(4-methylcyclohexyl)ethenyl]quinolin-4-yl]-4-oxobutanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 158260389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).