6-[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanoic acid

C30H30F2N6O5 — CID 175274247

About 6-[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanoic acid

6-[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanoic acid (PubChem CID 175274247) has the molecular formula C30H30F2N6O5 and a molecular weight of 592.60 g/mol. Its IUPAC name is 6-[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanoic acid
• PubChem CID: 175274247
• Molecular Formula: C30H30F2N6O5
• Molecular Weight: 592.60 g/mol
• Exact Mass: 592.22
• IUPAC Name: 6-[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanoic acid
• SMILES: NCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCCCC(=O)O)c[nH]4)c3)cc2F)c1
• InChI: InChI=1S/C30H30F2N6O5/c31-22-7-5-18(16-33)12-25(22)38-30(42)37-24-8-6-20(14-23(24)32)43-21-9-11-34-27(15-21)26-13-19(17-36-26)29(41)35-10-3-1-2-4-28(39)40/h5-9,11-15,17,36H,1-4,10,16,33H2,(H,35,41)(H,39,40)(H2,37,38,42)
• InChIKey: ALNBKSOTQNBSAE-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 171.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	592.60
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanoic acid?

The IUPAC name of 6-[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanoic acid (CID 175274247) is 6-[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanoic acid.

What is the SMILES notation for 6-[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanoic acid?

The canonical SMILES for 6-[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanoic acid is NCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCCCC(=O)O)c[nH]4)c3)cc2F)c1.

What is the InChIKey of 6-[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanoic acid?

The InChIKey is ALNBKSOTQNBSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N6O5/c31-22-7-5-18(16-33)12-25(22)38-30(42)37-24-8-6-20(14-23(24)32)43-21-9-11-34-27(15-21)26-13-19(17-36-26)29(41)35-10-3-1-2-4-28(39)40/h5-9,11-15,17,36H,1-4,10,16,33H2,(H,35,41)(H,39,40)(H2,37,38,42).

What are the key properties of 6-[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanoic acid?

6-[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanoic acid has a molecular weight of 592.60 g/mol, XLogP of 5.62, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 175274247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).