N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide chloride

C23H19Cl3FN5O2 — CID 136821923

About N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide chloride

N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide chloride (PubChem CID 136821923) has the molecular formula C23H19Cl3FN5O2 and a molecular weight of 522.80 g/mol. Its IUPAC name is N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide chloride.

Molecular Properties

• Compound Name: N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide chloride
• PubChem CID: 136821923
• Molecular Formula: C23H19Cl3FN5O2
• Molecular Weight: 522.80 g/mol
• Exact Mass: 521.06
• IUPAC Name: N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide chloride
• SMILES: Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(NCc2ccc(F)cc2)[nH+]c1N.[Cl-]
• InChI: InChI=1S/C23H18Cl2FN5O2.ClH/c1-12-19(21(31-33-12)20-15(24)3-2-4-16(20)25)23(32)29-17-9-10-18(30-22(17)27)28-11-13-5-7-14(26)8-6-13;/h2-10H,11H2,1H3,(H,29,32)(H3,27,28,30);1H
• InChIKey: AMVDKAWOUQVLMB-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 107.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.80
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide chloride?

The IUPAC name of N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide chloride (CID 136821923) is N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide chloride.

What is the SMILES notation for N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide chloride?

The canonical SMILES for N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide chloride is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(NCc2ccc(F)cc2)[nH+]c1N.[Cl-].

What is the InChIKey of N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide chloride?

The InChIKey is AMVDKAWOUQVLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2FN5O2.ClH/c1-12-19(21(31-33-12)20-15(24)3-2-4-16(20)25)23(32)29-17-9-10-18(30-22(17)27)28-11-13-5-7-14(26)8-6-13;/h2-10H,11H2,1H3,(H,29,32)(H3,27,28,30);1H.

What are the key properties of N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide chloride?

N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide chloride has a molecular weight of 522.80 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide chloride is sourced from PubChem (CID 136821923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).