6-chloro-4-[4-[1-(4-fluoro-2-prop-2-enoxyphenyl)ethyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

C25H25ClFN5O2 — CID 153384372

IUPAC6-chloro-4-[4-[1-(4-fluoro-2-prop-2-enoxyphenyl)ethyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESC=CCOc1cc(F)ccc1C(C)N1CCN(c2c(C#N)c(=O)n(C)c3ccc(Cl)nc23)CC1
InChIInChI=1S/C25H25ClFN5O2/c1-4-13-34-21-14-17(27)5-6-18(21)16(2)31-9-11-32(12-10-31)24-19(15-28)25(33)30(3)20-7-8-22(26)29-23(20)24/h4-8,14,16H,1,9-13H2,2-3H3
InChIKeyVPLVTDFBHZZMTN-UHFFFAOYSA-N
MW481.96 g/mol
LogP4.05
Rot. Bonds6

About 6-chloro-4-[4-[1-(4-fluoro-2-prop-2-enoxyphenyl)ethyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

6-chloro-4-[4-[1-(4-fluoro-2-prop-2-enoxyphenyl)ethyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 153384372) has the molecular formula C25H25ClFN5O2 and a molecular weight of 481.96 g/mol. Its IUPAC name is 6-chloro-4-[4-[1-(4-fluoro-2-prop-2-enoxyphenyl)ethyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-[4-[1-(4-fluoro-2-prop-2-enoxyphenyl)ethyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
PubChem CID153384372
Molecular FormulaC25H25ClFN5O2
Molecular Weight481.96 g/mol
Exact Mass481.17
IUPAC Name6-chloro-4-[4-[1-(4-fluoro-2-prop-2-enoxyphenyl)ethyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESC=CCOc1cc(F)ccc1C(C)N1CCN(c2c(C#N)c(=O)n(C)c3ccc(Cl)nc23)CC1
InChIInChI=1S/C25H25ClFN5O2/c1-4-13-34-21-14-17(27)5-6-18(21)16(2)31-9-11-32(12-10-31)24-19(15-28)25(33)30(3)20-7-8-22(26)29-23(20)24/h4-8,14,16H,1,9-13H2,2-3H3
InChIKeyVPLVTDFBHZZMTN-UHFFFAOYSA-N
XLogP4.05
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-chloro-4-[4-[1-(4-fluoro-2-prop-2-enoxyphenyl)ethyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-[1-(4-fluoro-2-prop-2-enoxyphenyl)ethyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The IUPAC name of 6-chloro-4-[4-[1-(4-fluoro-2-prop-2-enoxyphenyl)ethyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 153384372) is 6-chloro-4-[4-[1-(4-fluoro-2-prop-2-enoxyphenyl)ethyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-[4-[1-(4-fluoro-2-prop-2-enoxyphenyl)ethyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The canonical SMILES for 6-chloro-4-[4-[1-(4-fluoro-2-prop-2-enoxyphenyl)ethyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is C=CCOc1cc(F)ccc1C(C)N1CCN(c2c(C#N)c(=O)n(C)c3ccc(Cl)nc23)CC1.
What is the InChIKey of 6-chloro-4-[4-[1-(4-fluoro-2-prop-2-enoxyphenyl)ethyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The InChIKey is VPLVTDFBHZZMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O2/c1-4-13-34-21-14-17(27)5-6-18(21)16(2)31-9-11-32(12-10-31)24-19(15-28)25(33)30(3)20-7-8-22(26)29-23(20)24/h4-8,14,16H,1,9-13H2,2-3H3.
What are the key properties of 6-chloro-4-[4-[1-(4-fluoro-2-prop-2-enoxyphenyl)ethyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
6-chloro-4-[4-[1-(4-fluoro-2-prop-2-enoxyphenyl)ethyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 481.96 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[4-[1-(4-fluoro-2-prop-2-enoxyphenyl)ethyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 153384372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).