2-[4-[4-(4-fluorophenyl)-5-[2-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]acetamide

C33H30FN9O2S — CID 152886386

About 2-[4-[4-(4-fluorophenyl)-5-[2-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]acetamide

2-[4-[4-(4-fluorophenyl)-5-[2-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]acetamide (PubChem CID 152886386) has the molecular formula C33H30FN9O2S and a molecular weight of 635.73 g/mol. Its IUPAC name is 2-[4-[4-(4-fluorophenyl)-5-[2-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[4-(4-fluorophenyl)-5-[2-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]acetamide
• PubChem CID: 152886386
• Molecular Formula: C33H30FN9O2S
• Molecular Weight: 635.73 g/mol
• Exact Mass: 635.22
• IUPAC Name: 2-[4-[4-(4-fluorophenyl)-5-[2-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]acetamide
• SMILES: Cc1nc(-c2cccnc2)sc1C(=O)Cc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(CC(N)=O)CC3)ccc2n1
• InChI: InChI=1S/C33H30FN9O2S/c1-20-32(46-33(38-20)22-3-2-12-36-16-22)27(44)15-24-17-43-29(39-24)9-8-26(40-43)31-30(21-4-6-23(34)7-5-21)37-19-42(31)25-10-13-41(14-11-25)18-28(35)45/h2-9,12,16-17,19,25H,10-11,13-15,18H2,1H3,(H2,35,45)
• InChIKey: UCOVIIQGLCCYCM-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 137.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.73
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-fluorophenyl)-5-[2-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]acetamide?

The IUPAC name of 2-[4-[4-(4-fluorophenyl)-5-[2-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]acetamide (CID 152886386) is 2-[4-[4-(4-fluorophenyl)-5-[2-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]acetamide.

What is the SMILES notation for 2-[4-[4-(4-fluorophenyl)-5-[2-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]acetamide?

The canonical SMILES for 2-[4-[4-(4-fluorophenyl)-5-[2-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]acetamide is Cc1nc(-c2cccnc2)sc1C(=O)Cc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(CC(N)=O)CC3)ccc2n1.

What is the InChIKey of 2-[4-[4-(4-fluorophenyl)-5-[2-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]acetamide?

The InChIKey is UCOVIIQGLCCYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN9O2S/c1-20-32(46-33(38-20)22-3-2-12-36-16-22)27(44)15-24-17-43-29(39-24)9-8-26(40-43)31-30(21-4-6-23(34)7-5-21)37-19-42(31)25-10-13-41(14-11-25)18-28(35)45/h2-9,12,16-17,19,25H,10-11,13-15,18H2,1H3,(H2,35,45).

What are the key properties of 2-[4-[4-(4-fluorophenyl)-5-[2-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]acetamide?

2-[4-[4-(4-fluorophenyl)-5-[2-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]acetamide has a molecular weight of 635.73 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(4-fluorophenyl)-5-[2-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-oxoethyl]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidin-1-yl]acetamide is sourced from PubChem (CID 152886386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).