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

C26H24F3N9O3 — CID 57385639

IUPAC1-[3-[7-[1-[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCOCC(=O)N1CC(CC#N)(n2cc(-c3cnn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)C1
InChIInChI=1S/C26H24F3N9O3/c1-41-13-23(39)36-15-25(16-36,5-6-30)37-12-19(10-33-37)18-8-22-31-11-21(38(22)34-9-18)17-3-2-4-20(7-17)35-24(40)32-14-26(27,28)29/h2-4,7-12H,5,13-16H2,1H3,(H2,32,35,40)
InChIKeyQTCLNINZLVXHPD-UHFFFAOYSA-N
MW567.53 g/mol
LogP3.04
Rot. Bonds8

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

1-[3-[7-[1-[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 57385639) has the molecular formula C26H24F3N9O3 and a molecular weight of 567.53 g/mol. Its IUPAC name is 1-[3-[7-[1-[3-(cyanomethyl)-1-(2-methoxyacetyl)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-[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID57385639
Molecular FormulaC26H24F3N9O3
Molecular Weight567.53 g/mol
Exact Mass567.20
IUPAC Name1-[3-[7-[1-[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCOCC(=O)N1CC(CC#N)(n2cc(-c3cnn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)C1
InChIInChI=1S/C26H24F3N9O3/c1-41-13-23(39)36-15-25(16-36,5-6-30)37-12-19(10-33-37)18-8-22-31-11-21(38(22)34-9-18)17-3-2-4-20(7-17)35-24(40)32-14-26(27,28)29/h2-4,7-12H,5,13-16H2,1H3,(H2,32,35,40)
InChIKeyQTCLNINZLVXHPD-UHFFFAOYSA-N
XLogP3.04
TPSA142.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.53
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-[7-[1-[3-(cyanomethyl)-1-(2-methoxyacetyl)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-[3-(cyanomethyl)-1-(2-methoxyacetyl)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-[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 57385639) is 1-[3-[7-[1-[3-(cyanomethyl)-1-(2-methoxyacetyl)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-[3-(cyanomethyl)-1-(2-methoxyacetyl)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-[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is COCC(=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-[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is QTCLNINZLVXHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N9O3/c1-41-13-23(39)36-15-25(16-36,5-6-30)37-12-19(10-33-37)18-8-22-31-11-21(38(22)34-9-18)17-3-2-4-20(7-17)35-24(40)32-14-26(27,28)29/h2-4,7-12H,5,13-16H2,1H3,(H2,32,35,40).
What are the key properties of 1-[3-[7-[1-[3-(cyanomethyl)-1-(2-methoxyacetyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[1-[3-(cyanomethyl)-1-(2-methoxyacetyl)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 567.53 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[1-[3-(cyanomethyl)-1-(2-methoxyacetyl)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 57385639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).