N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-4-methylpent-1-enyl]quinoline-4-carboxamide

C23H24F2N4O2 — CID 151113642

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-4-methylpent-1-enyl]quinoline-4-carboxamide
SMILESCC(C)C/C=C/c1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1
InChIInChI=1S/C23H24F2N4O2/c1-15(2)4-3-5-16-6-7-20-19(10-16)18(8-9-27-20)22(31)28-13-21(30)29-14-23(24,25)11-17(29)12-26/h3,5-10,15,17H,4,11,13-14H2,1-2H3,(H,28,31)/b5-3+/t17-/m0/s1
InChIKeyMQRLNMUJQIZYFA-RCFWFJCLSA-N
MW426.47 g/mol
LogP3.78
Rot. Bonds6

About N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-4-methylpent-1-enyl]quinoline-4-carboxamide

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-4-methylpent-1-enyl]quinoline-4-carboxamide (PubChem CID 151113642) has the molecular formula C23H24F2N4O2 and a molecular weight of 426.47 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-4-methylpent-1-enyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-4-methylpent-1-enyl]quinoline-4-carboxamide
PubChem CID151113642
Molecular FormulaC23H24F2N4O2
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-4-methylpent-1-enyl]quinoline-4-carboxamide
SMILESCC(C)C/C=C/c1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1
InChIInChI=1S/C23H24F2N4O2/c1-15(2)4-3-5-16-6-7-20-19(10-16)18(8-9-27-20)22(31)28-13-21(30)29-14-23(24,25)11-17(29)12-26/h3,5-10,15,17H,4,11,13-14H2,1-2H3,(H,28,31)/b5-3+/t17-/m0/s1
InChIKeyMQRLNMUJQIZYFA-RCFWFJCLSA-N
XLogP3.78
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 9868115
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CID 50902705
(S)-N-(2-(2-Cyanopyrrolidine-1-yl)-2-oxoethyl)-6-fluoroquinoline-4-carboxamide
CID 71667229
7-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 73356493
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CID 46231379
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CID 156869962
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CID 164620467
N-[2-[(2S)-2-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 164623687
tert-butyl 2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetate
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5-Fluoro ABICA
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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-4-methylpent-1-enyl]quinoline-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-4-methylpent-1-enyl]quinoline-4-carboxamide (CID 151113642) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-4-methylpent-1-enyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-4-methylpent-1-enyl]quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-4-methylpent-1-enyl]quinoline-4-carboxamide is CC(C)C/C=C/c1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-4-methylpent-1-enyl]quinoline-4-carboxamide?
The InChIKey is MQRLNMUJQIZYFA-RCFWFJCLSA-N. The full InChI is InChI=1S/C23H24F2N4O2/c1-15(2)4-3-5-16-6-7-20-19(10-16)18(8-9-27-20)22(31)28-13-21(30)29-14-23(24,25)11-17(29)12-26/h3,5-10,15,17H,4,11,13-14H2,1-2H3,(H,28,31)/b5-3+/t17-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-4-methylpent-1-enyl]quinoline-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-4-methylpent-1-enyl]quinoline-4-carboxamide has a molecular weight of 426.47 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[(E)-4-methylpent-1-enyl]quinoline-4-carboxamide is sourced from PubChem (CID 151113642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).