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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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).