3-fluoro-4-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]benzonitrile

C25H24F2N4O — CID 169148813

IUPAC3-fluoro-4-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(N3CCC(c4cc5cccc(F)c5c(=O)[nH]4)C3)CC2)c(F)c1
InChIInChI=1S/C25H24F2N4O/c26-20-3-1-2-17-13-22(29-25(32)24(17)20)18-6-9-31(15-18)19-7-10-30(11-8-19)23-5-4-16(14-28)12-21(23)27/h1-5,12-13,18-19H,6-11,15H2,(H,29,32)
InChIKeyPFKFTGMYMNTFDM-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.14
Rot. Bonds3

About 3-fluoro-4-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]benzonitrile

3-fluoro-4-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]benzonitrile (PubChem CID 169148813) has the molecular formula C25H24F2N4O and a molecular weight of 434.49 g/mol. Its IUPAC name is 3-fluoro-4-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]benzonitrile
PubChem CID169148813
Molecular FormulaC25H24F2N4O
Molecular Weight434.49 g/mol
Exact Mass434.19
IUPAC Name3-fluoro-4-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(N3CCC(c4cc5cccc(F)c5c(=O)[nH]4)C3)CC2)c(F)c1
InChIInChI=1S/C25H24F2N4O/c26-20-3-1-2-17-13-22(29-25(32)24(17)20)18-6-9-31(15-18)19-7-10-30(11-8-19)23-5-4-16(14-28)12-21(23)27/h1-5,12-13,18-19H,6-11,15H2,(H,29,32)
InChIKeyPFKFTGMYMNTFDM-UHFFFAOYSA-N
XLogP4.14
TPSA63.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile
CID 62663101
5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide
CID 176964668
4-[4-(1-cyclobutylpiperidin-4-yl)oxypiperidin-1-yl]-3-fluorobenzonitrile
CID 69354975
5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N,6-dimethylpyridine-2-carboxamide
CID 169149088
6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 176964503
6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-(trihydroxymethyl)pyridine-2-carboxamide
CID 176964568
3-fluoro-4-[4-(2-oxooxolan-3-yl)piperazin-1-yl]benzonitrile
CID 56800741
3-fluoro-4-(4-oxopiperidin-1-yl)benzonitrile
CID 43656981
(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 94917986
3-[(1R,3S)-3-[4-[2-(aminomethyl)-3-pyridinyl]piperazin-1-yl]cyclopentyl]-8-fluoro-2H-isoquinolin-1-one
CID 176964610
6-chloro-5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide
CID 169149026
3-fluoro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile
CID 114678508

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]benzonitrile (CID 169148813) is 3-fluoro-4-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]benzonitrile is N#Cc1ccc(N2CCC(N3CCC(c4cc5cccc(F)c5c(=O)[nH]4)C3)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]benzonitrile?
The InChIKey is PFKFTGMYMNTFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O/c26-20-3-1-2-17-13-22(29-25(32)24(17)20)18-6-9-31(15-18)19-7-10-30(11-8-19)23-5-4-16(14-28)12-21(23)27/h1-5,12-13,18-19H,6-11,15H2,(H,29,32).
What are the key properties of 3-fluoro-4-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]benzonitrile?
3-fluoro-4-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]benzonitrile has a molecular weight of 434.49 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 169148813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).