4-[(1E)-1-aminobuta-1,3-dienyl]-2-but-1-ynyl-N-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide

C26H30FN3O2 — CID 145357337

About 4-[(1E)-1-aminobuta-1,3-dienyl]-2-but-1-ynyl-N-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide

4-[(1E)-1-aminobuta-1,3-dienyl]-2-but-1-ynyl-N-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide (PubChem CID 145357337) has the molecular formula C26H30FN3O2 and a molecular weight of 435.54 g/mol. Its IUPAC name is 4-[(1E)-1-aminobuta-1,3-dienyl]-2-but-1-ynyl-N-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[(1E)-1-aminobuta-1,3-dienyl]-2-but-1-ynyl-N-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide
• PubChem CID: 145357337
• Molecular Formula: C26H30FN3O2
• Molecular Weight: 435.54 g/mol
• Exact Mass: 435.23
• IUPAC Name: 4-[(1E)-1-aminobuta-1,3-dienyl]-2-but-1-ynyl-N-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide
• SMILES: C=C/C=C(/N)c1c(C(=O)Nc2ccc(COC)c(F)c2)c(C#CCC)n(C2(C)CC2)c1C
• InChI: InChI=1S/C26H30FN3O2/c1-6-8-10-22-24(25(31)29-19-12-11-18(16-32-5)20(27)15-19)23(21(28)9-7-2)17(3)30(22)26(4)13-14-26/h7,9,11-12,15H,2,6,13-14,16,28H2,1,3-5H3,(H,29,31)/b21-9+
• InChIKey: JOOHBYVKKQVVRI-ZVBGSRNCSA-N
• XLogP: 5.09
• TPSA: 69.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.54
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-1-aminobuta-1,3-dienyl]-2-but-1-ynyl-N-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide?

The IUPAC name of 4-[(1E)-1-aminobuta-1,3-dienyl]-2-but-1-ynyl-N-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide (CID 145357337) is 4-[(1E)-1-aminobuta-1,3-dienyl]-2-but-1-ynyl-N-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide.

What is the SMILES notation for 4-[(1E)-1-aminobuta-1,3-dienyl]-2-but-1-ynyl-N-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide?

The canonical SMILES for 4-[(1E)-1-aminobuta-1,3-dienyl]-2-but-1-ynyl-N-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide is C=C/C=C(/N)c1c(C(=O)Nc2ccc(COC)c(F)c2)c(C#CCC)n(C2(C)CC2)c1C.

What is the InChIKey of 4-[(1E)-1-aminobuta-1,3-dienyl]-2-but-1-ynyl-N-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide?

The InChIKey is JOOHBYVKKQVVRI-ZVBGSRNCSA-N. The full InChI is InChI=1S/C26H30FN3O2/c1-6-8-10-22-24(25(31)29-19-12-11-18(16-32-5)20(27)15-19)23(21(28)9-7-2)17(3)30(22)26(4)13-14-26/h7,9,11-12,15H,2,6,13-14,16,28H2,1,3-5H3,(H,29,31)/b21-9+.

What are the key properties of 4-[(1E)-1-aminobuta-1,3-dienyl]-2-but-1-ynyl-N-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide?

4-[(1E)-1-aminobuta-1,3-dienyl]-2-but-1-ynyl-N-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide has a molecular weight of 435.54 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1E)-1-aminobuta-1,3-dienyl]-2-but-1-ynyl-N-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide is sourced from PubChem (CID 145357337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).