6-chloro-4-[4-(3-fluoro-5-methylphenoxy)piperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

C22H20ClFN4O2 — CID 171904223

IUPAC6-chloro-4-[4-(3-fluoro-5-methylphenoxy)piperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCc1cc(F)cc(OC2CCN(c3c(C#N)c(=O)n(C)c4ccc(Cl)nc34)CC2)c1
InChIInChI=1S/C22H20ClFN4O2/c1-13-9-14(24)11-16(10-13)30-15-5-7-28(8-6-15)21-17(12-25)22(29)27(2)18-3-4-19(23)26-20(18)21/h3-4,9-11,15H,5-8H2,1-2H3
InChIKeyHYYROHITINFUIR-UHFFFAOYSA-N
MW426.88 g/mol
LogP3.95
Rot. Bonds3

About 6-chloro-4-[4-(3-fluoro-5-methylphenoxy)piperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

6-chloro-4-[4-(3-fluoro-5-methylphenoxy)piperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 171904223) has the molecular formula C22H20ClFN4O2 and a molecular weight of 426.88 g/mol. Its IUPAC name is 6-chloro-4-[4-(3-fluoro-5-methylphenoxy)piperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-[4-(3-fluoro-5-methylphenoxy)piperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
PubChem CID171904223
Molecular FormulaC22H20ClFN4O2
Molecular Weight426.88 g/mol
Exact Mass426.13
IUPAC Name6-chloro-4-[4-(3-fluoro-5-methylphenoxy)piperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCc1cc(F)cc(OC2CCN(c3c(C#N)c(=O)n(C)c4ccc(Cl)nc34)CC2)c1
InChIInChI=1S/C22H20ClFN4O2/c1-13-9-14(24)11-16(10-13)30-15-5-7-28(8-6-15)21-17(12-25)22(29)27(2)18-3-4-19(23)26-20(18)21/h3-4,9-11,15H,5-8H2,1-2H3
InChIKeyHYYROHITINFUIR-UHFFFAOYSA-N
XLogP3.95
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-(3-fluoro-5-methylphenoxy)piperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The IUPAC name of 6-chloro-4-[4-(3-fluoro-5-methylphenoxy)piperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 171904223) is 6-chloro-4-[4-(3-fluoro-5-methylphenoxy)piperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-[4-(3-fluoro-5-methylphenoxy)piperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The canonical SMILES for 6-chloro-4-[4-(3-fluoro-5-methylphenoxy)piperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is Cc1cc(F)cc(OC2CCN(c3c(C#N)c(=O)n(C)c4ccc(Cl)nc34)CC2)c1.
What is the InChIKey of 6-chloro-4-[4-(3-fluoro-5-methylphenoxy)piperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The InChIKey is HYYROHITINFUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O2/c1-13-9-14(24)11-16(10-13)30-15-5-7-28(8-6-15)21-17(12-25)22(29)27(2)18-3-4-19(23)26-20(18)21/h3-4,9-11,15H,5-8H2,1-2H3.
What are the key properties of 6-chloro-4-[4-(3-fluoro-5-methylphenoxy)piperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
6-chloro-4-[4-(3-fluoro-5-methylphenoxy)piperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 426.88 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[4-(3-fluoro-5-methylphenoxy)piperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 171904223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).