N-(4-fluoro-3-methylphenyl)-1,2-dimethyl-5-[2-[[1-(morpholin-4-ylmethyl)cyclohexyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide

C27H35FN4O4 — CID 167379745

About N-(4-fluoro-3-methylphenyl)-1,2-dimethyl-5-[2-[[1-(morpholin-4-ylmethyl)cyclohexyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide

N-(4-fluoro-3-methylphenyl)-1,2-dimethyl-5-[2-[[1-(morpholin-4-ylmethyl)cyclohexyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide (PubChem CID 167379745) has the molecular formula C27H35FN4O4 and a molecular weight of 498.60 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-1,2-dimethyl-5-[2-[[1-(morpholin-4-ylmethyl)cyclohexyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-fluoro-3-methylphenyl)-1,2-dimethyl-5-[2-[[1-(morpholin-4-ylmethyl)cyclohexyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide
• PubChem CID: 167379745
• Molecular Formula: C27H35FN4O4
• Molecular Weight: 498.60 g/mol
• Exact Mass: 498.26
• IUPAC Name: N-(4-fluoro-3-methylphenyl)-1,2-dimethyl-5-[2-[[1-(morpholin-4-ylmethyl)cyclohexyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide
• SMILES: Cc1cc(NC(=O)c2cc(C(=O)C(=O)NC3(CN4CCOCC4)CCCCC3)n(C)c2C)ccc1F
• InChI: InChI=1S/C27H35FN4O4/c1-18-15-20(7-8-22(18)28)29-25(34)21-16-23(31(3)19(21)2)24(33)26(35)30-27(9-5-4-6-10-27)17-32-11-13-36-14-12-32/h7-8,15-16H,4-6,9-14,17H2,1-3H3,(H,29,34)(H,30,35)
• InChIKey: JKTKCLCBLXBXCL-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.60
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
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 N-(4-fluoro-3-methylphenyl)-1,2-dimethyl-5-[2-[[1-(morpholin-4-ylmethyl)cyclohexyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide?

The IUPAC name of N-(4-fluoro-3-methylphenyl)-1,2-dimethyl-5-[2-[[1-(morpholin-4-ylmethyl)cyclohexyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide (CID 167379745) is N-(4-fluoro-3-methylphenyl)-1,2-dimethyl-5-[2-[[1-(morpholin-4-ylmethyl)cyclohexyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide.

What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-1,2-dimethyl-5-[2-[[1-(morpholin-4-ylmethyl)cyclohexyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide?

The canonical SMILES for N-(4-fluoro-3-methylphenyl)-1,2-dimethyl-5-[2-[[1-(morpholin-4-ylmethyl)cyclohexyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide is Cc1cc(NC(=O)c2cc(C(=O)C(=O)NC3(CN4CCOCC4)CCCCC3)n(C)c2C)ccc1F.

What is the InChIKey of N-(4-fluoro-3-methylphenyl)-1,2-dimethyl-5-[2-[[1-(morpholin-4-ylmethyl)cyclohexyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide?

The InChIKey is JKTKCLCBLXBXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O4/c1-18-15-20(7-8-22(18)28)29-25(34)21-16-23(31(3)19(21)2)24(33)26(35)30-27(9-5-4-6-10-27)17-32-11-13-36-14-12-32/h7-8,15-16H,4-6,9-14,17H2,1-3H3,(H,29,34)(H,30,35).

What are the key properties of N-(4-fluoro-3-methylphenyl)-1,2-dimethyl-5-[2-[[1-(morpholin-4-ylmethyl)cyclohexyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide?

N-(4-fluoro-3-methylphenyl)-1,2-dimethyl-5-[2-[[1-(morpholin-4-ylmethyl)cyclohexyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide has a molecular weight of 498.60 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluoro-3-methylphenyl)-1,2-dimethyl-5-[2-[[1-(morpholin-4-ylmethyl)cyclohexyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide is sourced from PubChem (CID 167379745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).