5-[3-[4-[3-(azetidin-1-yl)prop-1-ynyl]-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

C34H32FN7O3S2 — CID 155593799

About 5-[3-[4-[3-(azetidin-1-yl)prop-1-ynyl]-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-[3-(azetidin-1-yl)prop-1-ynyl]-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 155593799) has the molecular formula C34H32FN7O3S2 and a molecular weight of 669.81 g/mol. Its IUPAC name is 5-[3-[4-[3-(azetidin-1-yl)prop-1-ynyl]-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-[3-(azetidin-1-yl)prop-1-ynyl]-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: 155593799
• Molecular Formula: C34H32FN7O3S2
• Molecular Weight: 669.81 g/mol
• Exact Mass: 669.20
• IUPAC Name: 5-[3-[4-[3-(azetidin-1-yl)prop-1-ynyl]-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(C#CCN3CCC3)cc2F)s1
• InChI: InChI=1S/C34H32FN7O3S2/c1-21-23-9-5-18-42(31(23)40-39-30(21)38-33-36-25-10-2-3-11-27(25)46-33)34-37-29(32(43)44)28(47-34)12-6-19-45-26-14-13-22(20-24(26)35)8-4-15-41-16-7-17-41/h2-3,10-11,13-14,20H,5-7,9,12,15-19H2,1H3,(H,43,44)(H,36,38,39)
• InChIKey: AASLFXBIMQFTOI-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 116.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	669.81
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[3-(azetidin-1-yl)prop-1-ynyl]-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-[3-(azetidin-1-yl)prop-1-ynyl]-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 155593799) is 5-[3-[4-[3-(azetidin-1-yl)prop-1-ynyl]-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-[3-(azetidin-1-yl)prop-1-ynyl]-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-[3-(azetidin-1-yl)prop-1-ynyl]-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(C#CCN3CCC3)cc2F)s1.

What is the InChIKey of 5-[3-[4-[3-(azetidin-1-yl)prop-1-ynyl]-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 AASLFXBIMQFTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN7O3S2/c1-21-23-9-5-18-42(31(23)40-39-30(21)38-33-36-25-10-2-3-11-27(25)46-33)34-37-29(32(43)44)28(47-34)12-6-19-45-26-14-13-22(20-24(26)35)8-4-15-41-16-7-17-41/h2-3,10-11,13-14,20H,5-7,9,12,15-19H2,1H3,(H,43,44)(H,36,38,39).

What are the key properties of 5-[3-[4-[3-(azetidin-1-yl)prop-1-ynyl]-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-[3-(azetidin-1-yl)prop-1-ynyl]-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 669.81 g/mol, XLogP of 6.59, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[3-(azetidin-1-yl)prop-1-ynyl]-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 155593799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).