5-[3-[4-[3-[4-(6-acetylspiro[3.3]heptane-2-carbonyl)piperazin-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

C45H47FN8O5S2 — CID 176767598

About 5-[3-[4-[3-[4-(6-acetylspiro[3.3]heptane-2-carbonyl)piperazin-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-[4-(6-acetylspiro[3.3]heptane-2-carbonyl)piperazin-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 176767598) has the molecular formula C45H47FN8O5S2 and a molecular weight of 863.05 g/mol. Its IUPAC name is 5-[3-[4-[3-[4-(6-acetylspiro[3.3]heptane-2-carbonyl)piperazin-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-[4-(6-acetylspiro[3.3]heptane-2-carbonyl)piperazin-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: 176767598
• Molecular Formula: C45H47FN8O5S2
• Molecular Weight: 863.05 g/mol
• Exact Mass: 862.31
• IUPAC Name: 5-[3-[4-[3-[4-(6-acetylspiro[3.3]heptane-2-carbonyl)piperazin-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: CC(=O)C1CC2(C1)CC(C(=O)N1CCN(CC#Cc3ccc(OCCCc4sc(N5CCCc6c5nnc(Nc5nc7ccccc7s5)c6C)nc4C(=O)O)c(F)c3)CC1)C2
• InChI: InChI=1S/C45H47FN8O5S2/c1-27-32-9-6-16-54(40(32)51-50-39(27)49-43-47-34-10-3-4-11-36(34)60-43)44-48-38(42(57)58)37(61-44)12-7-21-59-35-14-13-29(22-33(35)46)8-5-15-52-17-19-53(20-18-52)41(56)31-25-45(26-31)23-30(24-45)28(2)55/h3-4,10-11,13-14,22,30-31H,6-7,9,12,15-21,23-26H2,1-2H3,(H,57,58)(H,47,49,50)
• InChIKey: IHOGAUSSXKNIJR-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 153.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.05
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[4-(6-acetylspiro[3.3]heptane-2-carbonyl)piperazin-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-[4-(6-acetylspiro[3.3]heptane-2-carbonyl)piperazin-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 176767598) is 5-[3-[4-[3-[4-(6-acetylspiro[3.3]heptane-2-carbonyl)piperazin-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-[4-(6-acetylspiro[3.3]heptane-2-carbonyl)piperazin-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-[4-(6-acetylspiro[3.3]heptane-2-carbonyl)piperazin-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 CC(=O)C1CC2(C1)CC(C(=O)N1CCN(CC#Cc3ccc(OCCCc4sc(N5CCCc6c5nnc(Nc5nc7ccccc7s5)c6C)nc4C(=O)O)c(F)c3)CC1)C2.

What is the InChIKey of 5-[3-[4-[3-[4-(6-acetylspiro[3.3]heptane-2-carbonyl)piperazin-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 IHOGAUSSXKNIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47FN8O5S2/c1-27-32-9-6-16-54(40(32)51-50-39(27)49-43-47-34-10-3-4-11-36(34)60-43)44-48-38(42(57)58)37(61-44)12-7-21-59-35-14-13-29(22-33(35)46)8-5-15-52-17-19-53(20-18-52)41(56)31-25-45(26-31)23-30(24-45)28(2)55/h3-4,10-11,13-14,22,30-31H,6-7,9,12,15-21,23-26H2,1-2H3,(H,57,58)(H,47,49,50).

What are the key properties of 5-[3-[4-[3-[4-(6-acetylspiro[3.3]heptane-2-carbonyl)piperazin-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-[4-(6-acetylspiro[3.3]heptane-2-carbonyl)piperazin-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 863.05 g/mol, XLogP of 7.42, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[3-[4-(6-acetylspiro[3.3]heptane-2-carbonyl)piperazin-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 176767598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).