4-[4-[(1R)-3-(3-fluoro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile

C24H22FN5O — CID 126602436

IUPAC4-[4-[(1R)-3-(3-fluoro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN([C@H]3C=C(c4cc5ncc(F)cc5c(=O)[nH]4)CC3)CC2)cc1
InChIInChI=1S/C24H22FN5O/c25-18-12-21-23(27-15-18)13-22(28-24(21)31)17-3-6-20(11-17)30-9-7-29(8-10-30)19-4-1-16(14-26)2-5-19/h1-2,4-5,11-13,15,20H,3,6-10H2,(H,28,31)/t20-/m1/s1
InChIKeyWHQIULPFILPYJQ-HXUWFJFHSA-N
MW415.47 g/mol
LogP3.30
Rot. Bonds3

About 4-[4-[(1R)-3-(3-fluoro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile

4-[4-[(1R)-3-(3-fluoro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile (PubChem CID 126602436) has the molecular formula C24H22FN5O and a molecular weight of 415.47 g/mol. Its IUPAC name is 4-[4-[(1R)-3-(3-fluoro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(1R)-3-(3-fluoro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile
PubChem CID126602436
Molecular FormulaC24H22FN5O
Molecular Weight415.47 g/mol
Exact Mass415.18
IUPAC Name4-[4-[(1R)-3-(3-fluoro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN([C@H]3C=C(c4cc5ncc(F)cc5c(=O)[nH]4)CC3)CC2)cc1
InChIInChI=1S/C24H22FN5O/c25-18-12-21-23(27-15-18)13-22(28-24(21)31)17-3-6-20(11-17)30-9-7-29(8-10-30)19-4-1-16(14-26)2-5-19/h1-2,4-5,11-13,15,20H,3,6-10H2,(H,28,31)/t20-/m1/s1
InChIKeyWHQIULPFILPYJQ-HXUWFJFHSA-N
XLogP3.30
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R)-3-(3-fluoro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[(1R)-3-(3-fluoro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile (CID 126602436) is 4-[4-[(1R)-3-(3-fluoro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(1R)-3-(3-fluoro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[(1R)-3-(3-fluoro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN([C@H]3C=C(c4cc5ncc(F)cc5c(=O)[nH]4)CC3)CC2)cc1.
What is the InChIKey of 4-[4-[(1R)-3-(3-fluoro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile?
The InChIKey is WHQIULPFILPYJQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H22FN5O/c25-18-12-21-23(27-15-18)13-22(28-24(21)31)17-3-6-20(11-17)30-9-7-29(8-10-30)19-4-1-16(14-26)2-5-19/h1-2,4-5,11-13,15,20H,3,6-10H2,(H,28,31)/t20-/m1/s1.
What are the key properties of 4-[4-[(1R)-3-(3-fluoro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile?
4-[4-[(1R)-3-(3-fluoro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile has a molecular weight of 415.47 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R)-3-(3-fluoro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 126602436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).