5-[2-[[4-amino-3-(methylamino)cyclohex-3-en-1-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide

C24H30FN5O3 — CID 156753533

About 5-[2-[[4-amino-3-(methylamino)cyclohex-3-en-1-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide

5-[2-[[4-amino-3-(methylamino)cyclohex-3-en-1-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide (PubChem CID 156753533) has the molecular formula C24H30FN5O3 and a molecular weight of 455.53 g/mol. Its IUPAC name is 5-[2-[[4-amino-3-(methylamino)cyclohex-3-en-1-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[[4-amino-3-(methylamino)cyclohex-3-en-1-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
• PubChem CID: 156753533
• Molecular Formula: C24H30FN5O3
• Molecular Weight: 455.53 g/mol
• Exact Mass: 455.23
• IUPAC Name: 5-[2-[[4-amino-3-(methylamino)cyclohex-3-en-1-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
• SMILES: CNC1=C(N)CCC(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C)c3)c(C)n2C)C1
• InChI: InChI=1S/C24H30FN5O3/c1-12-10-15(6-8-17(12)25)28-23(32)20-13(2)21(30(5)14(20)3)22(31)24(33)29-16-7-9-18(26)19(11-16)27-4/h6,8,10,16,27H,7,9,11,26H2,1-5H3,(H,28,32)(H,29,33)
• InChIKey: CUONWSPJFCHNEF-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 118.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.53
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-amino-3-(methylamino)cyclohex-3-en-1-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide?

The IUPAC name of 5-[2-[[4-amino-3-(methylamino)cyclohex-3-en-1-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide (CID 156753533) is 5-[2-[[4-amino-3-(methylamino)cyclohex-3-en-1-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide.

What is the SMILES notation for 5-[2-[[4-amino-3-(methylamino)cyclohex-3-en-1-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide?

The canonical SMILES for 5-[2-[[4-amino-3-(methylamino)cyclohex-3-en-1-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide is CNC1=C(N)CCC(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C)c3)c(C)n2C)C1.

What is the InChIKey of 5-[2-[[4-amino-3-(methylamino)cyclohex-3-en-1-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide?

The InChIKey is CUONWSPJFCHNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O3/c1-12-10-15(6-8-17(12)25)28-23(32)20-13(2)21(30(5)14(20)3)22(31)24(33)29-16-7-9-18(26)19(11-16)27-4/h6,8,10,16,27H,7,9,11,26H2,1-5H3,(H,28,32)(H,29,33).

What are the key properties of 5-[2-[[4-amino-3-(methylamino)cyclohex-3-en-1-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide?

5-[2-[[4-amino-3-(methylamino)cyclohex-3-en-1-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide has a molecular weight of 455.53 g/mol, XLogP of 2.58, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[4-amino-3-(methylamino)cyclohex-3-en-1-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide is sourced from PubChem (CID 156753533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).