N-benzyl-6-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-4-oxo-1H-1,8-naphthyridine-2-carboxamide

C28H20ClFN4O2 — CID 137438161

IUPACN-benzyl-6-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-4-oxo-1H-1,8-naphthyridine-2-carboxamide
SMILESCc1cc(-c2cc3c(=O)cc(C(=O)NCc4ccccc4)[nH]c3nc2-c2ccc(F)cc2)cc(Cl)n1
InChIInChI=1S/C28H20ClFN4O2/c1-16-11-19(12-25(29)32-16)21-13-22-24(35)14-23(28(36)31-15-17-5-3-2-4-6-17)33-27(22)34-26(21)18-7-9-20(30)10-8-18/h2-14H,15H2,1H3,(H,31,36)(H,33,34,35)
InChIKeyHNYYTWPPLZOECM-UHFFFAOYSA-N
MW498.95 g/mol
LogP5.68
Rot. Bonds5

About N-benzyl-6-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-4-oxo-1H-1,8-naphthyridine-2-carboxamide

N-benzyl-6-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-4-oxo-1H-1,8-naphthyridine-2-carboxamide (PubChem CID 137438161) has the molecular formula C28H20ClFN4O2 and a molecular weight of 498.95 g/mol. Its IUPAC name is N-benzyl-6-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-4-oxo-1H-1,8-naphthyridine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-4-oxo-1H-1,8-naphthyridine-2-carboxamide
PubChem CID137438161
Molecular FormulaC28H20ClFN4O2
Molecular Weight498.95 g/mol
Exact Mass498.13
IUPAC NameN-benzyl-6-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-4-oxo-1H-1,8-naphthyridine-2-carboxamide
SMILESCc1cc(-c2cc3c(=O)cc(C(=O)NCc4ccccc4)[nH]c3nc2-c2ccc(F)cc2)cc(Cl)n1
InChIInChI=1S/C28H20ClFN4O2/c1-16-11-19(12-25(29)32-16)21-13-22-24(35)14-23(28(36)31-15-17-5-3-2-4-6-17)33-27(22)34-26(21)18-7-9-20(30)10-8-18/h2-14H,15H2,1H3,(H,31,36)(H,33,34,35)
InChIKeyHNYYTWPPLZOECM-UHFFFAOYSA-N
XLogP5.68
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.95
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-benzyl-6-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-4-oxo-1H-1,8-naphthyridine-2-carboxamide?
The IUPAC name of N-benzyl-6-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-4-oxo-1H-1,8-naphthyridine-2-carboxamide (CID 137438161) is N-benzyl-6-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-4-oxo-1H-1,8-naphthyridine-2-carboxamide.
What is the SMILES notation for N-benzyl-6-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-4-oxo-1H-1,8-naphthyridine-2-carboxamide?
The canonical SMILES for N-benzyl-6-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-4-oxo-1H-1,8-naphthyridine-2-carboxamide is Cc1cc(-c2cc3c(=O)cc(C(=O)NCc4ccccc4)[nH]c3nc2-c2ccc(F)cc2)cc(Cl)n1.
What is the InChIKey of N-benzyl-6-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-4-oxo-1H-1,8-naphthyridine-2-carboxamide?
The InChIKey is HNYYTWPPLZOECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClFN4O2/c1-16-11-19(12-25(29)32-16)21-13-22-24(35)14-23(28(36)31-15-17-5-3-2-4-6-17)33-27(22)34-26(21)18-7-9-20(30)10-8-18/h2-14H,15H2,1H3,(H,31,36)(H,33,34,35).
What are the key properties of N-benzyl-6-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-4-oxo-1H-1,8-naphthyridine-2-carboxamide?
N-benzyl-6-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-4-oxo-1H-1,8-naphthyridine-2-carboxamide has a molecular weight of 498.95 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-4-oxo-1H-1,8-naphthyridine-2-carboxamide is sourced from PubChem (CID 137438161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).