N-[6-[3-(azetidin-3-yl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide

C28H22FN9OS — CID 90246134

About N-[6-[3-(azetidin-3-yl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide

N-[6-[3-(azetidin-3-yl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide (PubChem CID 90246134) has the molecular formula C28H22FN9OS and a molecular weight of 551.61 g/mol. Its IUPAC name is N-[6-[3-(azetidin-3-yl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[6-[3-(azetidin-3-yl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
• PubChem CID: 90246134
• Molecular Formula: C28H22FN9OS
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.17
• IUPAC Name: N-[6-[3-(azetidin-3-yl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(-c2cccnc2)sc1C(=O)Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CNC3)ccc2n1
• InChI: InChI=1S/C28H22FN9OS/c1-16-26(40-28(33-16)18-3-2-10-30-11-18)27(39)35-22-14-38-23(34-22)9-8-21(36-38)25-24(17-4-6-19(29)7-5-17)32-15-37(25)20-12-31-13-20/h2-11,14-15,20,31H,12-13H2,1H3,(H,35,39)
• InChIKey: BAKVTVJXLPJATR-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 114.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(azetidin-3-yl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[6-[3-(azetidin-3-yl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide (CID 90246134) is N-[6-[3-(azetidin-3-yl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[6-[3-(azetidin-3-yl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[6-[3-(azetidin-3-yl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide is Cc1nc(-c2cccnc2)sc1C(=O)Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CNC3)ccc2n1.

What is the InChIKey of N-[6-[3-(azetidin-3-yl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide?

The InChIKey is BAKVTVJXLPJATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN9OS/c1-16-26(40-28(33-16)18-3-2-10-30-11-18)27(39)35-22-14-38-23(34-22)9-8-21(36-38)25-24(17-4-6-19(29)7-5-17)32-15-37(25)20-12-31-13-20/h2-11,14-15,20,31H,12-13H2,1H3,(H,35,39).

What are the key properties of N-[6-[3-(azetidin-3-yl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide?

N-[6-[3-(azetidin-3-yl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide has a molecular weight of 551.61 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[3-(azetidin-3-yl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 90246134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).