8-[4-[bis(4-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C29H27F2N5O — CID 146466746

IUPAC8-[4-[bis(4-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)CC(C)N1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C29H27F2N5O/c1-18-16-35(26-14-27(37)34(3)25-13-12-24(15-32)33-28(25)26)17-19(2)36(18)29(20-4-8-22(30)9-5-20)21-6-10-23(31)11-7-21/h4-14,18-19,29H,16-17H2,1-3H3
InChIKeyITVJMCNDMOCFNM-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.77
Rot. Bonds4

About 8-[4-[bis(4-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[4-[bis(4-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 146466746) has the molecular formula C29H27F2N5O and a molecular weight of 499.57 g/mol. Its IUPAC name is 8-[4-[bis(4-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[4-[bis(4-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID146466746
Molecular FormulaC29H27F2N5O
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name8-[4-[bis(4-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)CC(C)N1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C29H27F2N5O/c1-18-16-35(26-14-27(37)34(3)25-13-12-24(15-32)33-28(25)26)17-19(2)36(18)29(20-4-8-22(30)9-5-20)21-6-10-23(31)11-7-21/h4-14,18-19,29H,16-17H2,1-3H3
InChIKeyITVJMCNDMOCFNM-UHFFFAOYSA-N
XLogP4.77
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[bis(4-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[4-[bis(4-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 146466746) is 8-[4-[bis(4-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[4-[bis(4-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[4-[bis(4-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is CC1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)CC(C)N1C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 8-[4-[bis(4-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is ITVJMCNDMOCFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O/c1-18-16-35(26-14-27(37)34(3)25-13-12-24(15-32)33-28(25)26)17-19(2)36(18)29(20-4-8-22(30)9-5-20)21-6-10-23(31)11-7-21/h4-14,18-19,29H,16-17H2,1-3H3.
What are the key properties of 8-[4-[bis(4-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[4-[bis(4-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 499.57 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[bis(4-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 146466746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).