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

C26H24F6N8O3 — CID 57384357

IUPAC1-(2,2,2-trifluoroethyl)-3-[3-[7-[1-[1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]urea
SMILESO=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cnn(C5CCN(C(=O)C(O)C(F)(F)F)CC5)c4)cnn23)c1
InChIInChI=1S/C26H24F6N8O3/c27-25(28,29)14-34-24(43)37-18-3-1-2-15(8-18)20-12-33-21-9-16(10-36-40(20)21)17-11-35-39(13-17)19-4-6-38(7-5-19)23(42)22(41)26(30,31)32/h1-3,8-13,19,22,41H,4-7,14H2,(H2,34,37,43)
InChIKeyFXKUVSKLGLGGLV-UHFFFAOYSA-N
MW610.52 g/mol
LogP4.03
Rot. Bonds6

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

1-(2,2,2-trifluoroethyl)-3-[3-[7-[1-[1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]urea (PubChem CID 57384357) has the molecular formula C26H24F6N8O3 and a molecular weight of 610.52 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)-3-[3-[7-[1-[1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)-3-[3-[7-[1-[1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]urea
PubChem CID57384357
Molecular FormulaC26H24F6N8O3
Molecular Weight610.52 g/mol
Exact Mass610.19
IUPAC Name1-(2,2,2-trifluoroethyl)-3-[3-[7-[1-[1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]urea
SMILESO=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cnn(C5CCN(C(=O)C(O)C(F)(F)F)CC5)c4)cnn23)c1
InChIInChI=1S/C26H24F6N8O3/c27-25(28,29)14-34-24(43)37-18-3-1-2-15(8-18)20-12-33-21-9-16(10-36-40(20)21)17-11-35-39(13-17)19-4-6-38(7-5-19)23(42)22(41)26(30,31)32/h1-3,8-13,19,22,41H,4-7,14H2,(H2,34,37,43)
InChIKeyFXKUVSKLGLGGLV-UHFFFAOYSA-N
XLogP4.03
TPSA129.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.52
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)-3-[3-[7-[1-[1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]urea?
The IUPAC name of 1-(2,2,2-trifluoroethyl)-3-[3-[7-[1-[1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]urea (CID 57384357) is 1-(2,2,2-trifluoroethyl)-3-[3-[7-[1-[1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]urea.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)-3-[3-[7-[1-[1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]urea?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)-3-[3-[7-[1-[1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]urea is O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cnn(C5CCN(C(=O)C(O)C(F)(F)F)CC5)c4)cnn23)c1.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)-3-[3-[7-[1-[1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]urea?
The InChIKey is FXKUVSKLGLGGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F6N8O3/c27-25(28,29)14-34-24(43)37-18-3-1-2-15(8-18)20-12-33-21-9-16(10-36-40(20)21)17-11-35-39(13-17)19-4-6-38(7-5-19)23(42)22(41)26(30,31)32/h1-3,8-13,19,22,41H,4-7,14H2,(H2,34,37,43).
What are the key properties of 1-(2,2,2-trifluoroethyl)-3-[3-[7-[1-[1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]urea?
1-(2,2,2-trifluoroethyl)-3-[3-[7-[1-[1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]urea has a molecular weight of 610.52 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)-3-[3-[7-[1-[1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]urea is sourced from PubChem (CID 57384357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).