1-[3-[7-[1-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C28H29F3N8O3 — CID 57384127

About 1-[3-[7-[1-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[1-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 57384127) has the molecular formula C28H29F3N8O3 and a molecular weight of 582.59 g/mol. Its IUPAC name is 1-[3-[7-[1-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 1-[3-[7-[1-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 57384127
• Molecular Formula: C28H29F3N8O3
• Molecular Weight: 582.59 g/mol
• Exact Mass: 582.23
• IUPAC Name: 1-[3-[7-[1-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cnn(C5CCN(C(=O)C6CC(O)C6)CC5)c4)cnn23)c1
• InChI: InChI=1S/C28H29F3N8O3/c29-28(30,31)16-33-27(42)36-21-3-1-2-17(8-21)24-14-32-25-11-19(12-35-39(24)25)20-13-34-38(15-20)22-4-6-37(7-5-22)26(41)18-9-23(40)10-18/h1-3,8,11-15,18,22-23,40H,4-7,9-10,16H2,(H2,33,36,42)
• InChIKey: DWUNZVOTXIDPTE-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 129.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.59
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[1-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The IUPAC name of 1-[3-[7-[1-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 57384127) is 1-[3-[7-[1-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

What is the SMILES notation for 1-[3-[7-[1-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The canonical SMILES for 1-[3-[7-[1-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cnn(C5CCN(C(=O)C6CC(O)C6)CC5)c4)cnn23)c1.

What is the InChIKey of 1-[3-[7-[1-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The InChIKey is DWUNZVOTXIDPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N8O3/c29-28(30,31)16-33-27(42)36-21-3-1-2-17(8-21)24-14-32-25-11-19(12-35-39(24)25)20-13-34-38(15-20)22-4-6-37(7-5-22)26(41)18-9-23(40)10-18/h1-3,8,11-15,18,22-23,40H,4-7,9-10,16H2,(H2,33,36,42).

What are the key properties of 1-[3-[7-[1-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

1-[3-[7-[1-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 582.59 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[1-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 57384127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).