4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]methyl]benzamide

C30H30Cl2FN5O3 — CID 58837266

About 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]methyl]benzamide

4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]methyl]benzamide (PubChem CID 58837266) has the molecular formula C30H30Cl2FN5O3 and a molecular weight of 598.51 g/mol. Its IUPAC name is 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]methyl]benzamide
• PubChem CID: 58837266
• Molecular Formula: C30H30Cl2FN5O3
• Molecular Weight: 598.51 g/mol
• Exact Mass: 597.17
• IUPAC Name: 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]methyl]benzamide
• SMILES: Cc1noc(C2CCC(CNC(=O)c3ccc(-c4cnc(N)c(OC(C)c5c(Cl)ccc(F)c5Cl)c4)cc3)CC2)n1
• InChI: InChI=1S/C30H30Cl2FN5O3/c1-16(26-23(31)11-12-24(33)27(26)32)40-25-13-22(15-35-28(25)34)19-7-9-20(10-8-19)29(39)36-14-18-3-5-21(6-4-18)30-37-17(2)38-41-30/h7-13,15-16,18,21H,3-6,14H2,1-2H3,(H2,34,35)(H,36,39)
• InChIKey: WGFKKYLQXFJLME-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 116.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.51
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]methyl]benzamide?

The IUPAC name of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]methyl]benzamide (CID 58837266) is 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]methyl]benzamide.

What is the SMILES notation for 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]methyl]benzamide?

The canonical SMILES for 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]methyl]benzamide is Cc1noc(C2CCC(CNC(=O)c3ccc(-c4cnc(N)c(OC(C)c5c(Cl)ccc(F)c5Cl)c4)cc3)CC2)n1.

What is the InChIKey of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]methyl]benzamide?

The InChIKey is WGFKKYLQXFJLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2FN5O3/c1-16(26-23(31)11-12-24(33)27(26)32)40-25-13-22(15-35-28(25)34)19-7-9-20(10-8-19)29(39)36-14-18-3-5-21(6-4-18)30-37-17(2)38-41-30/h7-13,15-16,18,21H,3-6,14H2,1-2H3,(H2,34,35)(H,36,39).

What are the key properties of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]methyl]benzamide?

4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]methyl]benzamide has a molecular weight of 598.51 g/mol, XLogP of 7.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]methyl]benzamide is sourced from PubChem (CID 58837266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).