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

C26H21F3N10O2 — CID 57385890

IUPAC1-[3-[7-[1-[1-(2-cyanoacetyl)-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESN#CCC(=O)N1CC(CC#N)(n2cc(-c3cnn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)C1
InChIInChI=1S/C26H21F3N10O2/c27-26(28,29)14-33-24(41)36-20-3-1-2-17(8-20)21-12-32-22-9-18(10-35-39(21)22)19-11-34-38(13-19)25(5-7-31)15-37(16-25)23(40)4-6-30/h1-3,8-13H,4-5,14-16H2,(H2,33,36,41)
InChIKeySPARWYJZFSJGRH-UHFFFAOYSA-N
MW562.52 g/mol
LogP3.31
Rot. Bonds7

About 1-[3-[7-[1-[1-(2-cyanoacetyl)-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-(2-cyanoacetyl)-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 57385890) has the molecular formula C26H21F3N10O2 and a molecular weight of 562.52 g/mol. Its IUPAC name is 1-[3-[7-[1-[1-(2-cyanoacetyl)-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-(2-cyanoacetyl)-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID57385890
Molecular FormulaC26H21F3N10O2
Molecular Weight562.52 g/mol
Exact Mass562.18
IUPAC Name1-[3-[7-[1-[1-(2-cyanoacetyl)-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESN#CCC(=O)N1CC(CC#N)(n2cc(-c3cnn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)C1
InChIInChI=1S/C26H21F3N10O2/c27-26(28,29)14-33-24(41)36-20-3-1-2-17(8-20)21-12-32-22-9-18(10-35-39(21)22)19-11-34-38(13-19)25(5-7-31)15-37(16-25)23(40)4-6-30/h1-3,8-13H,4-5,14-16H2,(H2,33,36,41)
InChIKeySPARWYJZFSJGRH-UHFFFAOYSA-N
XLogP3.31
TPSA157.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.52
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-[7-[1-[1-(2-cyanoacetyl)-3-(cyanomethyl)azetidin-3-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-cyanoacetyl)-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-(2-cyanoacetyl)-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 57385890) is 1-[3-[7-[1-[1-(2-cyanoacetyl)-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-(2-cyanoacetyl)-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-(2-cyanoacetyl)-3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is N#CCC(=O)N1CC(CC#N)(n2cc(-c3cnn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)C1.
What is the InChIKey of 1-[3-[7-[1-[1-(2-cyanoacetyl)-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 SPARWYJZFSJGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N10O2/c27-26(28,29)14-33-24(41)36-20-3-1-2-17(8-20)21-12-32-22-9-18(10-35-39(21)22)19-11-34-38(13-19)25(5-7-31)15-37(16-25)23(40)4-6-30/h1-3,8-13H,4-5,14-16H2,(H2,33,36,41).
What are the key properties of 1-[3-[7-[1-[1-(2-cyanoacetyl)-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-(2-cyanoacetyl)-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 562.52 g/mol, XLogP of 3.31, 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-(2-cyanoacetyl)-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 57385890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).