(1Z)-1-[(aminomethylideneamino)-[5-[5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrol-2-yl]methylidene]-3-[(4-fluorophenyl)methyl]urea;propane-2,2-diol

C22H30FN5O5 — CID 166531550

About (1Z)-1-[(aminomethylideneamino)-[5-[5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrol-2-yl]methylidene]-3-[(4-fluorophenyl)methyl]urea;propane-2,2-diol

(1Z)-1-[(aminomethylideneamino)-[5-[5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrol-2-yl]methylidene]-3-[(4-fluorophenyl)methyl]urea;propane-2,2-diol (PubChem CID 166531550) has the molecular formula C22H30FN5O5 and a molecular weight of 463.51 g/mol. Its IUPAC name is (1Z)-1-[(aminomethylideneamino)-[5-[5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrol-2-yl]methylidene]-3-[(4-fluorophenyl)methyl]urea;propane-2,2-diol.

Molecular Properties

• Compound Name: (1Z)-1-[(aminomethylideneamino)-[5-[5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrol-2-yl]methylidene]-3-[(4-fluorophenyl)methyl]urea;propane-2,2-diol
• PubChem CID: 166531550
• Molecular Formula: C22H30FN5O5
• Molecular Weight: 463.51 g/mol
• Exact Mass: 463.22
• IUPAC Name: (1Z)-1-[(aminomethylideneamino)-[5-[5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrol-2-yl]methylidene]-3-[(4-fluorophenyl)methyl]urea;propane-2,2-diol
• SMILES: CC(C)(O)O.N/C=N/C(=N\C(=O)NCc1ccc(F)cc1)c1ccc(C2CCC(CO)O2)[nH]1
• InChI: InChI=1S/C19H22FN5O3.C3H8O2/c20-13-3-1-12(2-4-13)9-22-19(27)25-18(23-11-21)16-7-6-15(24-16)17-8-5-14(10-26)28-17;1-3(2,4)5/h1-4,6-7,11,14,17,24,26H,5,8-10H2,(H3,21,22,23,25,27);4-5H,1-2H3
• InChIKey: HHSAILGCYYBNCC-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 165.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.51
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[(aminomethylideneamino)-[5-[5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrol-2-yl]methylidene]-3-[(4-fluorophenyl)methyl]urea;propane-2,2-diol?

The IUPAC name of (1Z)-1-[(aminomethylideneamino)-[5-[5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrol-2-yl]methylidene]-3-[(4-fluorophenyl)methyl]urea;propane-2,2-diol (CID 166531550) is (1Z)-1-[(aminomethylideneamino)-[5-[5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrol-2-yl]methylidene]-3-[(4-fluorophenyl)methyl]urea;propane-2,2-diol.

What is the SMILES notation for (1Z)-1-[(aminomethylideneamino)-[5-[5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrol-2-yl]methylidene]-3-[(4-fluorophenyl)methyl]urea;propane-2,2-diol?

The canonical SMILES for (1Z)-1-[(aminomethylideneamino)-[5-[5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrol-2-yl]methylidene]-3-[(4-fluorophenyl)methyl]urea;propane-2,2-diol is CC(C)(O)O.N/C=N/C(=N\C(=O)NCc1ccc(F)cc1)c1ccc(C2CCC(CO)O2)[nH]1.

What is the InChIKey of (1Z)-1-[(aminomethylideneamino)-[5-[5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrol-2-yl]methylidene]-3-[(4-fluorophenyl)methyl]urea;propane-2,2-diol?

The InChIKey is HHSAILGCYYBNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3.C3H8O2/c20-13-3-1-12(2-4-13)9-22-19(27)25-18(23-11-21)16-7-6-15(24-16)17-8-5-14(10-26)28-17;1-3(2,4)5/h1-4,6-7,11,14,17,24,26H,5,8-10H2,(H3,21,22,23,25,27);4-5H,1-2H3.

What are the key properties of (1Z)-1-[(aminomethylideneamino)-[5-[5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrol-2-yl]methylidene]-3-[(4-fluorophenyl)methyl]urea;propane-2,2-diol?

(1Z)-1-[(aminomethylideneamino)-[5-[5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrol-2-yl]methylidene]-3-[(4-fluorophenyl)methyl]urea;propane-2,2-diol has a molecular weight of 463.51 g/mol, XLogP of 1.72, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[(aminomethylideneamino)-[5-[5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrol-2-yl]methylidene]-3-[(4-fluorophenyl)methyl]urea;propane-2,2-diol is sourced from PubChem (CID 166531550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).