5-[3-[4-(aminomethyl)-2-fluorophenoxy]propyl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid

C29H28FN7O3S2 — CID 155593898

About 5-[3-[4-(aminomethyl)-2-fluorophenoxy]propyl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid

5-[3-[4-(aminomethyl)-2-fluorophenoxy]propyl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 155593898) has the molecular formula C29H28FN7O3S2 and a molecular weight of 605.72 g/mol. Its IUPAC name is 5-[3-[4-(aminomethyl)-2-fluorophenoxy]propyl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[4-(aminomethyl)-2-fluorophenoxy]propyl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 155593898
• Molecular Formula: C29H28FN7O3S2
• Molecular Weight: 605.72 g/mol
• Exact Mass: 605.17
• IUPAC Name: 5-[3-[4-(aminomethyl)-2-fluorophenoxy]propyl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: Cc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1nc(C(=O)O)c(CCCOc2ccc(CN)cc2F)s1
• InChI: InChI=1S/C29H28FN7O3S2/c1-16-18-6-4-12-37(26(18)36-35-25(16)34-28-32-20-7-2-3-8-22(20)41-28)29-33-24(27(38)39)23(42-29)9-5-13-40-21-11-10-17(15-31)14-19(21)30/h2-3,7-8,10-11,14H,4-6,9,12-13,15,31H2,1H3,(H,38,39)(H,32,34,35)
• InChIKey: GKIFCBUHXNZGLE-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 139.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	605.72
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(aminomethyl)-2-fluorophenoxy]propyl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 5-[3-[4-(aminomethyl)-2-fluorophenoxy]propyl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid (CID 155593898) is 5-[3-[4-(aminomethyl)-2-fluorophenoxy]propyl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 5-[3-[4-(aminomethyl)-2-fluorophenoxy]propyl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 5-[3-[4-(aminomethyl)-2-fluorophenoxy]propyl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid is Cc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1nc(C(=O)O)c(CCCOc2ccc(CN)cc2F)s1.

What is the InChIKey of 5-[3-[4-(aminomethyl)-2-fluorophenoxy]propyl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is GKIFCBUHXNZGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O3S2/c1-16-18-6-4-12-37(26(18)36-35-25(16)34-28-32-20-7-2-3-8-22(20)41-28)29-33-24(27(38)39)23(42-29)9-5-13-40-21-11-10-17(15-31)14-19(21)30/h2-3,7-8,10-11,14H,4-6,9,12-13,15,31H2,1H3,(H,38,39)(H,32,34,35).

What are the key properties of 5-[3-[4-(aminomethyl)-2-fluorophenoxy]propyl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid?

5-[3-[4-(aminomethyl)-2-fluorophenoxy]propyl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 605.72 g/mol, XLogP of 5.99, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-(aminomethyl)-2-fluorophenoxy]propyl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155593898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).