1-[3-[7-[1-[1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]pyrazol-4-yl]-7,8-dihydroimidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C29H33F3N8O3 — CID 123924072

IUPAC1-[3-[7-[1-[1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]pyrazol-4-yl]-7,8-dihydroimidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cccc(-c2cnc3n2N=CC(c2cnn(C4CCN(C(=O)CC5CCCO5)CC4)c2)C3)c1
InChIInChI=1S/C29H33F3N8O3/c30-29(31,32)18-34-28(42)37-22-4-1-3-19(11-22)25-16-33-26-12-20(14-36-40(25)26)21-15-35-39(17-21)23-6-8-38(9-7-23)27(41)13-24-5-2-10-43-24/h1,3-4,11,14-17,20,23-24H,2,5-10,12-13,18H2,(H2,34,37,42)
InChIKeyLPVGVTNASKJTHW-UHFFFAOYSA-N
MW598.63 g/mol
LogP4.34
Rot. Bonds7

About 1-[3-[7-[1-[1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]pyrazol-4-yl]-7,8-dihydroimidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[1-[1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]pyrazol-4-yl]-7,8-dihydroimidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 123924072) has the molecular formula C29H33F3N8O3 and a molecular weight of 598.63 g/mol. Its IUPAC name is 1-[3-[7-[1-[1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]pyrazol-4-yl]-7,8-dihydroimidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-[1-[1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]pyrazol-4-yl]-7,8-dihydroimidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID123924072
Molecular FormulaC29H33F3N8O3
Molecular Weight598.63 g/mol
Exact Mass598.26
IUPAC Name1-[3-[7-[1-[1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]pyrazol-4-yl]-7,8-dihydroimidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cccc(-c2cnc3n2N=CC(c2cnn(C4CCN(C(=O)CC5CCCO5)CC4)c2)C3)c1
InChIInChI=1S/C29H33F3N8O3/c30-29(31,32)18-34-28(42)37-22-4-1-3-19(11-22)25-16-33-26-12-20(14-36-40(25)26)21-15-35-39(17-21)23-6-8-38(9-7-23)27(41)13-24-5-2-10-43-24/h1,3-4,11,14-17,20,23-24H,2,5-10,12-13,18H2,(H2,34,37,42)
InChIKeyLPVGVTNASKJTHW-UHFFFAOYSA-N
XLogP4.34
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.63
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3-[7-[1-[1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]pyrazol-4-yl]-7,8-dihydroimidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[1-[1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]pyrazol-4-yl]-7,8-dihydroimidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-[1-[1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]pyrazol-4-yl]-7,8-dihydroimidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 123924072) is 1-[3-[7-[1-[1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]pyrazol-4-yl]-7,8-dihydroimidazo[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-(oxolan-2-yl)acetyl]piperidin-4-yl]pyrazol-4-yl]-7,8-dihydroimidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-[1-[1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]pyrazol-4-yl]-7,8-dihydroimidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3n2N=CC(c2cnn(C4CCN(C(=O)CC5CCCO5)CC4)c2)C3)c1.
What is the InChIKey of 1-[3-[7-[1-[1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]pyrazol-4-yl]-7,8-dihydroimidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is LPVGVTNASKJTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N8O3/c30-29(31,32)18-34-28(42)37-22-4-1-3-19(11-22)25-16-33-26-12-20(14-36-40(25)26)21-15-35-39(17-21)23-6-8-38(9-7-23)27(41)13-24-5-2-10-43-24/h1,3-4,11,14-17,20,23-24H,2,5-10,12-13,18H2,(H2,34,37,42).
What are the key properties of 1-[3-[7-[1-[1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]pyrazol-4-yl]-7,8-dihydroimidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[1-[1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]pyrazol-4-yl]-7,8-dihydroimidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 598.63 g/mol, XLogP of 4.34, 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-(oxolan-2-yl)acetyl]piperidin-4-yl]pyrazol-4-yl]-7,8-dihydroimidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 123924072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).