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

C26H27F3N8O3 — CID 57387428

IUPAC1-[3-[7-[1-[1-(2-methoxyacetyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCOCC(=O)N1CCC(n2cc(-c3cnn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CC1
InChIInChI=1S/C26H27F3N8O3/c1-40-15-24(38)35-7-5-21(6-8-35)36-14-19(12-32-36)18-10-23-30-13-22(37(23)33-11-18)17-3-2-4-20(9-17)34-25(39)31-16-26(27,28)29/h2-4,9-14,21H,5-8,15-16H2,1H3,(H2,31,34,39)
InChIKeyUQANVOWLNXEZQY-UHFFFAOYSA-N
MW556.55 g/mol
LogP3.75
Rot. Bonds7

About 1-[3-[7-[1-[1-(2-methoxyacetyl)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-(2-methoxyacetyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 57387428) has the molecular formula C26H27F3N8O3 and a molecular weight of 556.55 g/mol. Its IUPAC name is 1-[3-[7-[1-[1-(2-methoxyacetyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-[1-[1-(2-methoxyacetyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID57387428
Molecular FormulaC26H27F3N8O3
Molecular Weight556.55 g/mol
Exact Mass556.22
IUPAC Name1-[3-[7-[1-[1-(2-methoxyacetyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCOCC(=O)N1CCC(n2cc(-c3cnn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CC1
InChIInChI=1S/C26H27F3N8O3/c1-40-15-24(38)35-7-5-21(6-8-35)36-14-19(12-32-36)18-10-23-30-13-22(37(23)33-11-18)17-3-2-4-20(9-17)34-25(39)31-16-26(27,28)29/h2-4,9-14,21H,5-8,15-16H2,1H3,(H2,31,34,39)
InChIKeyUQANVOWLNXEZQY-UHFFFAOYSA-N
XLogP3.75
TPSA118.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.55
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[1-[1-(2-methoxyacetyl)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-(2-methoxyacetyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 57387428) is 1-[3-[7-[1-[1-(2-methoxyacetyl)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-(2-methoxyacetyl)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-(2-methoxyacetyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is COCC(=O)N1CCC(n2cc(-c3cnn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CC1.
What is the InChIKey of 1-[3-[7-[1-[1-(2-methoxyacetyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is UQANVOWLNXEZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N8O3/c1-40-15-24(38)35-7-5-21(6-8-35)36-14-19(12-32-36)18-10-23-30-13-22(37(23)33-11-18)17-3-2-4-20(9-17)34-25(39)31-16-26(27,28)29/h2-4,9-14,21H,5-8,15-16H2,1H3,(H2,31,34,39).
What are the key properties of 1-[3-[7-[1-[1-(2-methoxyacetyl)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-(2-methoxyacetyl)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 556.55 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[1-[1-(2-methoxyacetyl)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 57387428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).