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

C28H23F3N10O2 — CID 57386161

IUPAC1-[3-[7-[1-[1-(1-cyanocyclopropanecarbonyl)-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESN#CCC1(n2cc(-c3cnn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CN(C(=O)C2(C#N)CC2)C1
InChIInChI=1S/C28H23F3N10O2/c29-28(30,31)15-35-25(43)38-21-3-1-2-18(8-21)22-12-34-23-9-19(10-37-41(22)23)20-11-36-40(13-20)27(6-7-32)16-39(17-27)24(42)26(14-33)4-5-26/h1-3,8-13H,4-6,15-17H2,(H2,35,38,43)
InChIKeyVOWRIFRQIWTKLN-UHFFFAOYSA-N
MW588.55 g/mol
LogP3.70
Rot. Bonds7

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

1-[3-[7-[1-[1-(1-cyanocyclopropanecarbonyl)-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 57386161) has the molecular formula C28H23F3N10O2 and a molecular weight of 588.55 g/mol. Its IUPAC name is 1-[3-[7-[1-[1-(1-cyanocyclopropanecarbonyl)-3-(cyanomethyl)azetidin-3-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-(1-cyanocyclopropanecarbonyl)-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID57386161
Molecular FormulaC28H23F3N10O2
Molecular Weight588.55 g/mol
Exact Mass588.20
IUPAC Name1-[3-[7-[1-[1-(1-cyanocyclopropanecarbonyl)-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESN#CCC1(n2cc(-c3cnn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CN(C(=O)C2(C#N)CC2)C1
InChIInChI=1S/C28H23F3N10O2/c29-28(30,31)15-35-25(43)38-21-3-1-2-18(8-21)22-12-34-23-9-19(10-37-41(22)23)20-11-36-40(13-20)27(6-7-32)16-39(17-27)24(42)26(14-33)4-5-26/h1-3,8-13H,4-6,15-17H2,(H2,35,38,43)
InChIKeyVOWRIFRQIWTKLN-UHFFFAOYSA-N
XLogP3.70
TPSA157.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.55
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-[7-[1-[1-(1-cyanocyclopropanecarbonyl)-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]imidazo[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-(1-cyanocyclopropanecarbonyl)-3-(cyanomethyl)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-[1-(1-cyanocyclopropanecarbonyl)-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 57386161) is 1-[3-[7-[1-[1-(1-cyanocyclopropanecarbonyl)-3-(cyanomethyl)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-[1-(1-cyanocyclopropanecarbonyl)-3-(cyanomethyl)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-[1-(1-cyanocyclopropanecarbonyl)-3-(cyanomethyl)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)C2(C#N)CC2)C1.
What is the InChIKey of 1-[3-[7-[1-[1-(1-cyanocyclopropanecarbonyl)-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is VOWRIFRQIWTKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N10O2/c29-28(30,31)15-35-25(43)38-21-3-1-2-18(8-21)22-12-34-23-9-19(10-37-41(22)23)20-11-36-40(13-20)27(6-7-32)16-39(17-27)24(42)26(14-33)4-5-26/h1-3,8-13H,4-6,15-17H2,(H2,35,38,43).
What are the key properties of 1-[3-[7-[1-[1-(1-cyanocyclopropanecarbonyl)-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[1-[1-(1-cyanocyclopropanecarbonyl)-3-(cyanomethyl)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 588.55 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[1-[1-(1-cyanocyclopropanecarbonyl)-3-(cyanomethyl)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 57386161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).