6-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-5-oxo-N-(pyridin-2-ylmethyl)-1,6-naphthyridine-3-carboxamide

C46H36Cl2F2N8O4 — CID 170306689

About 6-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-5-oxo-N-(pyridin-2-ylmethyl)-1,6-naphthyridine-3-carboxamide

6-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-5-oxo-N-(pyridin-2-ylmethyl)-1,6-naphthyridine-3-carboxamide (PubChem CID 170306689) has the molecular formula C46H36Cl2F2N8O4 and a molecular weight of 873.75 g/mol. Its IUPAC name is 6-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-5-oxo-N-(pyridin-2-ylmethyl)-1,6-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-5-oxo-N-(pyridin-2-ylmethyl)-1,6-naphthyridine-3-carboxamide
• PubChem CID: 170306689
• Molecular Formula: C46H36Cl2F2N8O4
• Molecular Weight: 873.75 g/mol
• Exact Mass: 872.22
• IUPAC Name: 6-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-5-oxo-N-(pyridin-2-ylmethyl)-1,6-naphthyridine-3-carboxamide
• SMILES: Cc1nc2ccn(Cc3ccc(Cl)c(F)c3)c(=O)c2cc1C(=O)NCc1ccccn1.Cc1nc2ccn(Cc3ccc(Cl)c(F)c3)c(=O)c2cc1C(=O)NCc1ccccn1
• InChI: InChI=1S/2C23H18ClFN4O2/c2*1-14-17(22(30)27-12-16-4-2-3-8-26-16)11-18-21(28-14)7-9-29(23(18)31)13-15-5-6-19(24)20(25)10-15/h2*2-11H,12-13H2,1H3,(H,27,30)
• InChIKey: NGDYDEOBCGOFCJ-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 153.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.75
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-5-oxo-N-(pyridin-2-ylmethyl)-1,6-naphthyridine-3-carboxamide?

The IUPAC name of 6-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-5-oxo-N-(pyridin-2-ylmethyl)-1,6-naphthyridine-3-carboxamide (CID 170306689) is 6-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-5-oxo-N-(pyridin-2-ylmethyl)-1,6-naphthyridine-3-carboxamide.

What is the SMILES notation for 6-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-5-oxo-N-(pyridin-2-ylmethyl)-1,6-naphthyridine-3-carboxamide?

The canonical SMILES for 6-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-5-oxo-N-(pyridin-2-ylmethyl)-1,6-naphthyridine-3-carboxamide is Cc1nc2ccn(Cc3ccc(Cl)c(F)c3)c(=O)c2cc1C(=O)NCc1ccccn1.Cc1nc2ccn(Cc3ccc(Cl)c(F)c3)c(=O)c2cc1C(=O)NCc1ccccn1.

What is the InChIKey of 6-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-5-oxo-N-(pyridin-2-ylmethyl)-1,6-naphthyridine-3-carboxamide?

The InChIKey is NGDYDEOBCGOFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H18ClFN4O2/c2*1-14-17(22(30)27-12-16-4-2-3-8-26-16)11-18-21(28-14)7-9-29(23(18)31)13-15-5-6-19(24)20(25)10-15/h2*2-11H,12-13H2,1H3,(H,27,30).

What are the key properties of 6-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-5-oxo-N-(pyridin-2-ylmethyl)-1,6-naphthyridine-3-carboxamide?

6-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-5-oxo-N-(pyridin-2-ylmethyl)-1,6-naphthyridine-3-carboxamide has a molecular weight of 873.75 g/mol, XLogP of 7.74, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-5-oxo-N-(pyridin-2-ylmethyl)-1,6-naphthyridine-3-carboxamide is sourced from PubChem (CID 170306689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).