1-[3-[7-[1-[3-(cyanomethyl)-1-(2-cyclopropylacetyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C28H26F3N9O2 — CID 57385891

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

1-[3-[7-[1-[3-(cyanomethyl)-1-(2-cyclopropylacetyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 57385891) has the molecular formula C28H26F3N9O2 and a molecular weight of 577.57 g/mol. Its IUPAC name is 1-[3-[7-[1-[3-(cyanomethyl)-1-(2-cyclopropylacetyl)azetidin-3-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-[3-(cyanomethyl)-1-(2-cyclopropylacetyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 57385891
• Molecular Formula: C28H26F3N9O2
• Molecular Weight: 577.57 g/mol
• Exact Mass: 577.22
• IUPAC Name: 1-[3-[7-[1-[3-(cyanomethyl)-1-(2-cyclopropylacetyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: N#CCC1(n2cc(-c3cnn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CN(C(=O)CC2CC2)C1
• InChI: InChI=1S/C28H26F3N9O2/c29-28(30,31)15-34-26(42)37-22-3-1-2-19(9-22)23-13-33-24-10-20(11-36-40(23)24)21-12-35-39(14-21)27(6-7-32)16-38(17-27)25(41)8-18-4-5-18/h1-3,9-14,18H,4-6,8,15-17H2,(H2,34,37,42)
• InChIKey: TYCNSGXFEUZEIA-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 133.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.57
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[1-[3-(cyanomethyl)-1-(2-cyclopropylacetyl)azetidin-3-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-[3-(cyanomethyl)-1-(2-cyclopropylacetyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 57385891) is 1-[3-[7-[1-[3-(cyanomethyl)-1-(2-cyclopropylacetyl)azetidin-3-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-[3-(cyanomethyl)-1-(2-cyclopropylacetyl)azetidin-3-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-[3-(cyanomethyl)-1-(2-cyclopropylacetyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is N#CCC1(n2cc(-c3cnn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CN(C(=O)CC2CC2)C1.

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

The InChIKey is TYCNSGXFEUZEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N9O2/c29-28(30,31)15-34-26(42)37-22-3-1-2-19(9-22)23-13-33-24-10-20(11-36-40(23)24)21-12-35-39(14-21)27(6-7-32)16-38(17-27)25(41)8-18-4-5-18/h1-3,9-14,18H,4-6,8,15-17H2,(H2,34,37,42).

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

1-[3-[7-[1-[3-(cyanomethyl)-1-(2-cyclopropylacetyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 577.57 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[1-[3-(cyanomethyl)-1-(2-cyclopropylacetyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 57385891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).