N-(4-fluoro-3-methylphenyl)-5-[2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2-oxoacetyl]-2,4-dimethyl-1-propylpyrrole-3-carboxamide

C24H30FN3O5 — CID 161085724

About N-(4-fluoro-3-methylphenyl)-5-[2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2-oxoacetyl]-2,4-dimethyl-1-propylpyrrole-3-carboxamide

N-(4-fluoro-3-methylphenyl)-5-[2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2-oxoacetyl]-2,4-dimethyl-1-propylpyrrole-3-carboxamide (PubChem CID 161085724) has the molecular formula C24H30FN3O5 and a molecular weight of 459.52 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-5-[2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2-oxoacetyl]-2,4-dimethyl-1-propylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-fluoro-3-methylphenyl)-5-[2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2-oxoacetyl]-2,4-dimethyl-1-propylpyrrole-3-carboxamide
• PubChem CID: 161085724
• Molecular Formula: C24H30FN3O5
• Molecular Weight: 459.52 g/mol
• Exact Mass: 459.22
• IUPAC Name: N-(4-fluoro-3-methylphenyl)-5-[2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2-oxoacetyl]-2,4-dimethyl-1-propylpyrrole-3-carboxamide
• SMILES: CCCn1c(C)c(C(=O)Nc2ccc(F)c(C)c2)c(C)c1C(=O)C(=O)N[C@@H]1CCOC[C@H]1O
• InChI: InChI=1S/C24H30FN3O5/c1-5-9-28-15(4)20(23(31)26-16-6-7-17(25)13(2)11-16)14(3)21(28)22(30)24(32)27-18-8-10-33-12-19(18)29/h6-7,11,18-19,29H,5,8-10,12H2,1-4H3,(H,26,31)(H,27,32)/t18-,19-/m1/s1
• InChIKey: GPIVDGKYEDBDPG-RTBURBONSA-N
• XLogP: 2.66
• TPSA: 109.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.52
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
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)-5-[2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2-oxoacetyl]-2,4-dimethyl-1-propylpyrrole-3-carboxamide?

The IUPAC name of N-(4-fluoro-3-methylphenyl)-5-[2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2-oxoacetyl]-2,4-dimethyl-1-propylpyrrole-3-carboxamide (CID 161085724) is N-(4-fluoro-3-methylphenyl)-5-[2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2-oxoacetyl]-2,4-dimethyl-1-propylpyrrole-3-carboxamide.

What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-5-[2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2-oxoacetyl]-2,4-dimethyl-1-propylpyrrole-3-carboxamide?

The canonical SMILES for N-(4-fluoro-3-methylphenyl)-5-[2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2-oxoacetyl]-2,4-dimethyl-1-propylpyrrole-3-carboxamide is CCCn1c(C)c(C(=O)Nc2ccc(F)c(C)c2)c(C)c1C(=O)C(=O)N[C@@H]1CCOC[C@H]1O.

What is the InChIKey of N-(4-fluoro-3-methylphenyl)-5-[2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2-oxoacetyl]-2,4-dimethyl-1-propylpyrrole-3-carboxamide?

The InChIKey is GPIVDGKYEDBDPG-RTBURBONSA-N. The full InChI is InChI=1S/C24H30FN3O5/c1-5-9-28-15(4)20(23(31)26-16-6-7-17(25)13(2)11-16)14(3)21(28)22(30)24(32)27-18-8-10-33-12-19(18)29/h6-7,11,18-19,29H,5,8-10,12H2,1-4H3,(H,26,31)(H,27,32)/t18-,19-/m1/s1.

What are the key properties of N-(4-fluoro-3-methylphenyl)-5-[2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2-oxoacetyl]-2,4-dimethyl-1-propylpyrrole-3-carboxamide?

N-(4-fluoro-3-methylphenyl)-5-[2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2-oxoacetyl]-2,4-dimethyl-1-propylpyrrole-3-carboxamide has a molecular weight of 459.52 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluoro-3-methylphenyl)-5-[2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2-oxoacetyl]-2,4-dimethyl-1-propylpyrrole-3-carboxamide is sourced from PubChem (CID 161085724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).