8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

C28H22F2N6O — CID 151840465

IUPAC8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
SMILESCn1c(=O)c(C#N)c(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2nc(C#N)ccc21
InChIInChI=1S/C28H22F2N6O/c1-34-24-11-10-22(16-31)33-25(24)27(23(17-32)28(34)37)36-14-12-35(13-15-36)26(18-2-6-20(29)7-3-18)19-4-8-21(30)9-5-19/h2-11,26H,12-15H2,1H3
InChIKeySGNZBLMTPRSETN-UHFFFAOYSA-N
MW496.52 g/mol
LogP3.87
Rot. Bonds4

About 8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (PubChem CID 151840465) has the molecular formula C28H22F2N6O and a molecular weight of 496.52 g/mol. Its IUPAC name is 8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.

Molecular Properties

Compound Name8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
PubChem CID151840465
Molecular FormulaC28H22F2N6O
Molecular Weight496.52 g/mol
Exact Mass496.18
IUPAC Name8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
SMILESCn1c(=O)c(C#N)c(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2nc(C#N)ccc21
InChIInChI=1S/C28H22F2N6O/c1-34-24-11-10-22(16-31)33-25(24)27(23(17-32)28(34)37)36-14-12-35(13-15-36)26(18-2-6-20(29)7-3-18)19-4-8-21(30)9-5-19/h2-11,26H,12-15H2,1H3
InChIKeySGNZBLMTPRSETN-UHFFFAOYSA-N
XLogP3.87
TPSA88.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-(4-(Bis(4-fluorophenyl)methyl)piperazin-1-yl)-5-methyl-7-nitro-6-oxo-5,6-dihydro-1,5-naphthyridine-2-carbonitrile
CID 146466271
[4-(3,3-Diphenyl-acryloyl)-piperazin-1-yl]-pyridin-3-yl-acetonitrile
CID 10319288
[4-(2-{[Bis-(4-fluoro-phenyl)-methyl]-amino}-acetyl)-piperazin-1-yl]-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10390185
(2-Methyl-pyridin-3-yl)-[4-(4,4,4-trifluoro-3-phenyl-but-2-enoyl)-piperazin-1-yl]-acetonitrile
CID 10409530
[4-(3,3-Diphenyl-acryloyl)-piperazin-1-yl]-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10410007
2-(2-methyl-3-pyridinyl)-2-[4-[(Z)-4,4,4-trifluoro-3-phenylbut-2-enoyl]piperazin-1-yl]acetonitrile
CID 10454455
8-[(3R)-4-[(4-chlorophenyl)-phenylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146466104
8-[(2S,5R)-4-[(2-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466195
8-[(2S,5R)-4-[Bis(4-fluorophenyl)methyl]-2,5-dimethyl-1-piperazinyl]-5-methyl-6-oxo-5,6-dihydro-1,5-naphthyridine-2-carbonitrile
CID 146466537
8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-ethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466595
8-[(3R)-4-[bis(4-chlorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146529410
2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 46865537

Frequently Asked Questions

What is the IUPAC name of 8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The IUPAC name of 8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (CID 151840465) is 8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.
What is the SMILES notation for 8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The canonical SMILES for 8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is Cn1c(=O)c(C#N)c(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2nc(C#N)ccc21.
What is the InChIKey of 8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The InChIKey is SGNZBLMTPRSETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N6O/c1-34-24-11-10-22(16-31)33-25(24)27(23(17-32)28(34)37)36-14-12-35(13-15-36)26(18-2-6-20(29)7-3-18)19-4-8-21(30)9-5-19/h2-11,26H,12-15H2,1H3.
What are the key properties of 8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile has a molecular weight of 496.52 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is sourced from PubChem (CID 151840465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).