N-(3-cyano-4-fluorophenyl)-3-[[(1S)-1-(hydroxymethyl)-2-methylidenecyclopropyl]methoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide

C₁₉H₁₉FN₄O₅S — CID 155062092

About N-(3-cyano-4-fluorophenyl)-3-[[(1S)-1-(hydroxymethyl)-2-methylidenecyclopropyl]methoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide

N-(3-cyano-4-fluorophenyl)-3-[[(1S)-1-(hydroxymethyl)-2-methylidenecyclopropyl]methoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide (PubChem CID 155062092) has the molecular formula C₁₉H₁₉FN₄O₅S and a molecular weight of 434.45 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-3-[[(1S)-1-(hydroxymethyl)-2-methylidenecyclopropyl]methoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyano-4-fluorophenyl)-3-[[(1S)-1-(hydroxymethyl)-2-methylidenecyclopropyl]methoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide
• PubChem CID: 155062092
• Molecular Formula: C₁₉H₁₉FN₄O₅S
• Molecular Weight: 434.45 g/mol
• Exact Mass: 434.11
• IUPAC Name: N-(3-cyano-4-fluorophenyl)-3-[[(1S)-1-(hydroxymethyl)-2-methylidenecyclopropyl]methoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide
• SMILES: C=C1C[C@]1(CO)COc1c(S(N)(=O)=O)cn(C)c1C(=O)Nc1ccc(F)c(C#N)c1
• InChI: InChI=1S/C19H19FN4O5S/c1-11-6-19(11,9-25)10-29-17-15(30(22,27)28)8-24(2)16(17)18(26)23-13-3-4-14(20)12(5-13)7-21/h3-5,8,25H,1,6,9-10H2,2H3,(H,23,26)(H2,22,27,28)/t19-/m0/s1
• InChIKey: OFXHYKDOUSAHQE-IBGZPJMESA-N
• XLogP: 1.25
• TPSA: 147.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.45
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-3-[[(1S)-1-(hydroxymethyl)-2-methylidenecyclopropyl]methoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide?

The IUPAC name of N-(3-cyano-4-fluorophenyl)-3-[[(1S)-1-(hydroxymethyl)-2-methylidenecyclopropyl]methoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide (CID 155062092) is N-(3-cyano-4-fluorophenyl)-3-[[(1S)-1-(hydroxymethyl)-2-methylidenecyclopropyl]methoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide.

What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-3-[[(1S)-1-(hydroxymethyl)-2-methylidenecyclopropyl]methoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide?

The canonical SMILES for N-(3-cyano-4-fluorophenyl)-3-[[(1S)-1-(hydroxymethyl)-2-methylidenecyclopropyl]methoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide is C=C1C[C@]1(CO)COc1c(S(N)(=O)=O)cn(C)c1C(=O)Nc1ccc(F)c(C#N)c1.

What is the InChIKey of N-(3-cyano-4-fluorophenyl)-3-[[(1S)-1-(hydroxymethyl)-2-methylidenecyclopropyl]methoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide?

The InChIKey is OFXHYKDOUSAHQE-IBGZPJMESA-N. The full InChI is InChI=1S/C19H19FN4O5S/c1-11-6-19(11,9-25)10-29-17-15(30(22,27)28)8-24(2)16(17)18(26)23-13-3-4-14(20)12(5-13)7-21/h3-5,8,25H,1,6,9-10H2,2H3,(H,23,26)(H2,22,27,28)/t19-/m0/s1.

What are the key properties of N-(3-cyano-4-fluorophenyl)-3-[[(1S)-1-(hydroxymethyl)-2-methylidenecyclopropyl]methoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide?

N-(3-cyano-4-fluorophenyl)-3-[[(1S)-1-(hydroxymethyl)-2-methylidenecyclopropyl]methoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide has a molecular weight of 434.45 g/mol, XLogP of 1.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-4-fluorophenyl)-3-[[(1S)-1-(hydroxymethyl)-2-methylidenecyclopropyl]methoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide is sourced from PubChem (CID 155062092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155062092 — identifiers, structure, computed properties (public domain)

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