methyl 6-[2-(5-chloro-2-fluorophenyl)ethynyl]-1,5-naphthyridine-3-carboxylate;methyl 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-1,5-naphthyridine-3-carboxylate

C36H21Cl2F2N7O4 — CID 161439057

IUPACmethyl 6-[2-(5-chloro-2-fluorophenyl)ethynyl]-1,5-naphthyridine-3-carboxylate;methyl 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-1,5-naphthyridine-3-carboxylate
SMILESCOC(=O)c1cnc2ccc(-c3n[nH]nc3-c3cc(Cl)ccc3F)nc2c1.COC(=O)c1cnc2ccc(C#Cc3cc(Cl)ccc3F)nc2c1
InChIInChI=1S/C18H11ClFN5O2.C18H10ClFN2O2/c1-27-18(26)9-6-15-13(21-8-9)4-5-14(22-15)17-16(23-25-24-17)11-7-10(19)2-3-12(11)20;1-24-18(23)12-9-17-16(21-10-12)7-5-14(22-17)4-2-11-8-13(19)3-6-15(11)20/h2-8H,1H3,(H,23,24,25);3,5-10H,1H3
InChIKeyVZAJWVKPSRPDCS-UHFFFAOYSA-N
MW724.51 g/mol
LogP7.27
Rot. Bonds4

About methyl 6-[2-(5-chloro-2-fluorophenyl)ethynyl]-1,5-naphthyridine-3-carboxylate;methyl 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-1,5-naphthyridine-3-carboxylate

methyl 6-[2-(5-chloro-2-fluorophenyl)ethynyl]-1,5-naphthyridine-3-carboxylate;methyl 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-1,5-naphthyridine-3-carboxylate (PubChem CID 161439057) has the molecular formula C36H21Cl2F2N7O4 and a molecular weight of 724.51 g/mol. Its IUPAC name is methyl 6-[2-(5-chloro-2-fluorophenyl)ethynyl]-1,5-naphthyridine-3-carboxylate;methyl 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-(5-chloro-2-fluorophenyl)ethynyl]-1,5-naphthyridine-3-carboxylate;methyl 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-1,5-naphthyridine-3-carboxylate
PubChem CID161439057
Molecular FormulaC36H21Cl2F2N7O4
Molecular Weight724.51 g/mol
Exact Mass723.10
IUPAC Namemethyl 6-[2-(5-chloro-2-fluorophenyl)ethynyl]-1,5-naphthyridine-3-carboxylate;methyl 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-1,5-naphthyridine-3-carboxylate
SMILESCOC(=O)c1cnc2ccc(-c3n[nH]nc3-c3cc(Cl)ccc3F)nc2c1.COC(=O)c1cnc2ccc(C#Cc3cc(Cl)ccc3F)nc2c1
InChIInChI=1S/C18H11ClFN5O2.C18H10ClFN2O2/c1-27-18(26)9-6-15-13(21-8-9)4-5-14(22-15)17-16(23-25-24-17)11-7-10(19)2-3-12(11)20;1-24-18(23)12-9-17-16(21-10-12)7-5-14(22-17)4-2-11-8-13(19)3-6-15(11)20/h2-8H,1H3,(H,23,24,25);3,5-10H,1H3
InChIKeyVZAJWVKPSRPDCS-UHFFFAOYSA-N
XLogP7.27
TPSA145.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.51
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 6-[2-(5-chloro-2-fluorophenyl)ethynyl]-1,5-naphthyridine-3-carboxylate;methyl 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-1,5-naphthyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(5-chloro-2-fluorophenyl)ethynyl]-1,5-naphthyridine-3-carboxylate;methyl 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-1,5-naphthyridine-3-carboxylate?
The IUPAC name of methyl 6-[2-(5-chloro-2-fluorophenyl)ethynyl]-1,5-naphthyridine-3-carboxylate;methyl 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-1,5-naphthyridine-3-carboxylate (CID 161439057) is methyl 6-[2-(5-chloro-2-fluorophenyl)ethynyl]-1,5-naphthyridine-3-carboxylate;methyl 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-1,5-naphthyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[2-(5-chloro-2-fluorophenyl)ethynyl]-1,5-naphthyridine-3-carboxylate;methyl 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for methyl 6-[2-(5-chloro-2-fluorophenyl)ethynyl]-1,5-naphthyridine-3-carboxylate;methyl 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-1,5-naphthyridine-3-carboxylate is COC(=O)c1cnc2ccc(-c3n[nH]nc3-c3cc(Cl)ccc3F)nc2c1.COC(=O)c1cnc2ccc(C#Cc3cc(Cl)ccc3F)nc2c1.
What is the InChIKey of methyl 6-[2-(5-chloro-2-fluorophenyl)ethynyl]-1,5-naphthyridine-3-carboxylate;methyl 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-1,5-naphthyridine-3-carboxylate?
The InChIKey is VZAJWVKPSRPDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN5O2.C18H10ClFN2O2/c1-27-18(26)9-6-15-13(21-8-9)4-5-14(22-15)17-16(23-25-24-17)11-7-10(19)2-3-12(11)20;1-24-18(23)12-9-17-16(21-10-12)7-5-14(22-17)4-2-11-8-13(19)3-6-15(11)20/h2-8H,1H3,(H,23,24,25);3,5-10H,1H3.
What are the key properties of methyl 6-[2-(5-chloro-2-fluorophenyl)ethynyl]-1,5-naphthyridine-3-carboxylate;methyl 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-1,5-naphthyridine-3-carboxylate?
methyl 6-[2-(5-chloro-2-fluorophenyl)ethynyl]-1,5-naphthyridine-3-carboxylate;methyl 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-1,5-naphthyridine-3-carboxylate has a molecular weight of 724.51 g/mol, XLogP of 7.27, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(5-chloro-2-fluorophenyl)ethynyl]-1,5-naphthyridine-3-carboxylate;methyl 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 161439057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).