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

C25H17ClFN5O2 — CID 146662127

IUPACmethyl 6-[3-benzyl-5-(5-chloro-2-fluorophenyl)triazol-4-yl]-1,5-naphthyridine-3-carboxylate
SMILESCOC(=O)c1cnc2ccc(-c3c(-c4cc(Cl)ccc4F)nnn3Cc3ccccc3)nc2c1
InChIInChI=1S/C25H17ClFN5O2/c1-34-25(33)16-11-22-20(28-13-16)9-10-21(29-22)24-23(18-12-17(26)7-8-19(18)27)30-31-32(24)14-15-5-3-2-4-6-15/h2-13H,14H2,1H3
InChIKeyLKVNKBQATVIIIJ-UHFFFAOYSA-N
MW473.90 g/mol
LogP5.18
Rot. Bonds5

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

methyl 6-[3-benzyl-5-(5-chloro-2-fluorophenyl)triazol-4-yl]-1,5-naphthyridine-3-carboxylate (PubChem CID 146662127) has the molecular formula C25H17ClFN5O2 and a molecular weight of 473.90 g/mol. Its IUPAC name is methyl 6-[3-benzyl-5-(5-chloro-2-fluorophenyl)triazol-4-yl]-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-benzyl-5-(5-chloro-2-fluorophenyl)triazol-4-yl]-1,5-naphthyridine-3-carboxylate
PubChem CID146662127
Molecular FormulaC25H17ClFN5O2
Molecular Weight473.90 g/mol
Exact Mass473.11
IUPAC Namemethyl 6-[3-benzyl-5-(5-chloro-2-fluorophenyl)triazol-4-yl]-1,5-naphthyridine-3-carboxylate
SMILESCOC(=O)c1cnc2ccc(-c3c(-c4cc(Cl)ccc4F)nnn3Cc3ccccc3)nc2c1
InChIInChI=1S/C25H17ClFN5O2/c1-34-25(33)16-11-22-20(28-13-16)9-10-21(29-22)24-23(18-12-17(26)7-8-19(18)27)30-31-32(24)14-15-5-3-2-4-6-15/h2-13H,14H2,1H3
InChIKeyLKVNKBQATVIIIJ-UHFFFAOYSA-N
XLogP5.18
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.90
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-benzyl-5-(5-chloro-2-fluorophenyl)triazol-4-yl]-1,5-naphthyridine-3-carboxylate?
The IUPAC name of methyl 6-[3-benzyl-5-(5-chloro-2-fluorophenyl)triazol-4-yl]-1,5-naphthyridine-3-carboxylate (CID 146662127) is methyl 6-[3-benzyl-5-(5-chloro-2-fluorophenyl)triazol-4-yl]-1,5-naphthyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[3-benzyl-5-(5-chloro-2-fluorophenyl)triazol-4-yl]-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for methyl 6-[3-benzyl-5-(5-chloro-2-fluorophenyl)triazol-4-yl]-1,5-naphthyridine-3-carboxylate is COC(=O)c1cnc2ccc(-c3c(-c4cc(Cl)ccc4F)nnn3Cc3ccccc3)nc2c1.
What is the InChIKey of methyl 6-[3-benzyl-5-(5-chloro-2-fluorophenyl)triazol-4-yl]-1,5-naphthyridine-3-carboxylate?
The InChIKey is LKVNKBQATVIIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN5O2/c1-34-25(33)16-11-22-20(28-13-16)9-10-21(29-22)24-23(18-12-17(26)7-8-19(18)27)30-31-32(24)14-15-5-3-2-4-6-15/h2-13H,14H2,1H3.
What are the key properties of methyl 6-[3-benzyl-5-(5-chloro-2-fluorophenyl)triazol-4-yl]-1,5-naphthyridine-3-carboxylate?
methyl 6-[3-benzyl-5-(5-chloro-2-fluorophenyl)triazol-4-yl]-1,5-naphthyridine-3-carboxylate has a molecular weight of 473.90 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-benzyl-5-(5-chloro-2-fluorophenyl)triazol-4-yl]-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 146662127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).