N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[1-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]amino]acetyl]pyrrole-3-carboxamide

C29H30FN7O4 — CID 146450505

About N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[1-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]amino]acetyl]pyrrole-3-carboxamide

N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[1-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]amino]acetyl]pyrrole-3-carboxamide (PubChem CID 146450505) has the molecular formula C29H30FN7O4 and a molecular weight of 559.60 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[1-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]amino]acetyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[1-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]amino]acetyl]pyrrole-3-carboxamide
• PubChem CID: 146450505
• Molecular Formula: C29H30FN7O4
• Molecular Weight: 559.60 g/mol
• Exact Mass: 559.23
• IUPAC Name: N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[1-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]amino]acetyl]pyrrole-3-carboxamide
• SMILES: Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4nc(-c5cnccn5)no4)CCCCC3)n(C)c2C)ccc1F
• InChI: InChI=1S/C29H30FN7O4/c1-16-14-19(8-9-20(16)30)33-26(39)22-17(2)23(37(4)18(22)3)24(38)27(40)35-29(10-6-5-7-11-29)28-34-25(36-41-28)21-15-31-12-13-32-21/h8-9,12-15H,5-7,10-11H2,1-4H3,(H,33,39)(H,35,40)
• InChIKey: FRQRBQAVLPNSIG-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 144.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.60
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[1-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]amino]acetyl]pyrrole-3-carboxamide?

The IUPAC name of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[1-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]amino]acetyl]pyrrole-3-carboxamide (CID 146450505) is N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[1-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]amino]acetyl]pyrrole-3-carboxamide.

What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[1-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]amino]acetyl]pyrrole-3-carboxamide?

The canonical SMILES for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[1-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]amino]acetyl]pyrrole-3-carboxamide is Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4nc(-c5cnccn5)no4)CCCCC3)n(C)c2C)ccc1F.

What is the InChIKey of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[1-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]amino]acetyl]pyrrole-3-carboxamide?

The InChIKey is FRQRBQAVLPNSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O4/c1-16-14-19(8-9-20(16)30)33-26(39)22-17(2)23(37(4)18(22)3)24(38)27(40)35-29(10-6-5-7-11-29)28-34-25(36-41-28)21-15-31-12-13-32-21/h8-9,12-15H,5-7,10-11H2,1-4H3,(H,33,39)(H,35,40).

What are the key properties of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[1-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]amino]acetyl]pyrrole-3-carboxamide?

N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[1-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]amino]acetyl]pyrrole-3-carboxamide has a molecular weight of 559.60 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[1-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]amino]acetyl]pyrrole-3-carboxamide is sourced from PubChem (CID 146450505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).