2-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(3-pyridin-3-ylphenyl)ethanone

C40H35FN8O2 — CID 147346846

About 2-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(3-pyridin-3-ylphenyl)ethanone

2-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(3-pyridin-3-ylphenyl)ethanone (PubChem CID 147346846) has the molecular formula C40H35FN8O2 and a molecular weight of 678.77 g/mol. Its IUPAC name is 2-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(3-pyridin-3-ylphenyl)ethanone.

Molecular Properties

• Compound Name: 2-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(3-pyridin-3-ylphenyl)ethanone
• PubChem CID: 147346846
• Molecular Formula: C40H35FN8O2
• Molecular Weight: 678.77 g/mol
• Exact Mass: 678.29
• IUPAC Name: 2-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(3-pyridin-3-ylphenyl)ethanone
• SMILES: O=C(Cc1cn2nc(-c3c(-c4ccc(F)cc4)nc(C4CC4)n3C3CCN(Cc4ccon4)CC3)ccc2n1)c1cccc(-c2cccnc2)c1
• InChI: InChI=1S/C40H35FN8O2/c41-31-10-8-26(9-11-31)38-39(49(40(44-38)27-6-7-27)34-14-18-47(19-15-34)24-32-16-20-51-46-32)35-12-13-37-43-33(25-48(37)45-35)22-36(50)29-4-1-3-28(21-29)30-5-2-17-42-23-30/h1-5,8-13,16-17,20-21,23,25,27,34H,6-7,14-15,18-19,22,24H2
• InChIKey: DEPCHZBKVIDPIL-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 107.24 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.77
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(3-pyridin-3-ylphenyl)ethanone?

The IUPAC name of 2-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(3-pyridin-3-ylphenyl)ethanone (CID 147346846) is 2-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(3-pyridin-3-ylphenyl)ethanone.

What is the SMILES notation for 2-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(3-pyridin-3-ylphenyl)ethanone?

The canonical SMILES for 2-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(3-pyridin-3-ylphenyl)ethanone is O=C(Cc1cn2nc(-c3c(-c4ccc(F)cc4)nc(C4CC4)n3C3CCN(Cc4ccon4)CC3)ccc2n1)c1cccc(-c2cccnc2)c1.

What is the InChIKey of 2-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(3-pyridin-3-ylphenyl)ethanone?

The InChIKey is DEPCHZBKVIDPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35FN8O2/c41-31-10-8-26(9-11-31)38-39(49(40(44-38)27-6-7-27)34-14-18-47(19-15-34)24-32-16-20-51-46-32)35-12-13-37-43-33(25-48(37)45-35)22-36(50)29-4-1-3-28(21-29)30-5-2-17-42-23-30/h1-5,8-13,16-17,20-21,23,25,27,34H,6-7,14-15,18-19,22,24H2.

What are the key properties of 2-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(3-pyridin-3-ylphenyl)ethanone?

2-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(3-pyridin-3-ylphenyl)ethanone has a molecular weight of 678.77 g/mol, XLogP of 7.59, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(3-pyridin-3-ylphenyl)ethanone is sourced from PubChem (CID 147346846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).