1-[3-[7-[(Z)-1-amino-3-[1-(1-cyanocyclopropanecarbonyl)-3-(cyanomethyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C28H25F3N10O2 — CID 90221666

IUPAC1-[3-[7-[(Z)-1-amino-3-[1-(1-cyanocyclopropanecarbonyl)-3-(cyanomethyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESN#CCC1(/N=C/C(=C\N)c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)CN(C(=O)C2(C#N)CC2)C1
InChIInChI=1S/C28H25F3N10O2/c29-28(30,31)15-36-25(43)39-21-3-1-2-18(8-21)22-13-35-23-9-19(12-38-41(22)23)20(10-33)11-37-27(6-7-32)16-40(17-27)24(42)26(14-34)4-5-26/h1-3,8-13H,4-6,15-17,33H2,(H2,36,39,43)/b20-10+,37-11+
InChIKeyUWXBDMJSBBQAKQ-XXWIOOSQSA-N
MW590.57 g/mol
LogP3.25
Rot. Bonds8

About 1-[3-[7-[(Z)-1-amino-3-[1-(1-cyanocyclopropanecarbonyl)-3-(cyanomethyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[(Z)-1-amino-3-[1-(1-cyanocyclopropanecarbonyl)-3-(cyanomethyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 90221666) has the molecular formula C28H25F3N10O2 and a molecular weight of 590.57 g/mol. Its IUPAC name is 1-[3-[7-[(Z)-1-amino-3-[1-(1-cyanocyclopropanecarbonyl)-3-(cyanomethyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-[(Z)-1-amino-3-[1-(1-cyanocyclopropanecarbonyl)-3-(cyanomethyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID90221666
Molecular FormulaC28H25F3N10O2
Molecular Weight590.57 g/mol
Exact Mass590.21
IUPAC Name1-[3-[7-[(Z)-1-amino-3-[1-(1-cyanocyclopropanecarbonyl)-3-(cyanomethyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESN#CCC1(/N=C/C(=C\N)c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)CN(C(=O)C2(C#N)CC2)C1
InChIInChI=1S/C28H25F3N10O2/c29-28(30,31)15-36-25(43)39-21-3-1-2-18(8-21)22-13-35-23-9-19(12-38-41(22)23)20(10-33)11-37-27(6-7-32)16-40(17-27)24(42)26(14-34)4-5-26/h1-3,8-13H,4-6,15-17,33H2,(H2,36,39,43)/b20-10+,37-11+
InChIKeyUWXBDMJSBBQAKQ-XXWIOOSQSA-N
XLogP3.25
TPSA177.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.57
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[3-[7-[(Z)-1-amino-3-[1-(1-cyanocyclopropanecarbonyl)-3-(cyanomethyl)azetidin-3-yl]iminoprop-1-en-2-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-[(Z)-1-amino-3-[1-(1-cyanocyclopropanecarbonyl)-3-(cyanomethyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-[(Z)-1-amino-3-[1-(1-cyanocyclopropanecarbonyl)-3-(cyanomethyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 90221666) is 1-[3-[7-[(Z)-1-amino-3-[1-(1-cyanocyclopropanecarbonyl)-3-(cyanomethyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-[(Z)-1-amino-3-[1-(1-cyanocyclopropanecarbonyl)-3-(cyanomethyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-[(Z)-1-amino-3-[1-(1-cyanocyclopropanecarbonyl)-3-(cyanomethyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is N#CCC1(/N=C/C(=C\N)c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)CN(C(=O)C2(C#N)CC2)C1.
What is the InChIKey of 1-[3-[7-[(Z)-1-amino-3-[1-(1-cyanocyclopropanecarbonyl)-3-(cyanomethyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is UWXBDMJSBBQAKQ-XXWIOOSQSA-N. The full InChI is InChI=1S/C28H25F3N10O2/c29-28(30,31)15-36-25(43)39-21-3-1-2-18(8-21)22-13-35-23-9-19(12-38-41(22)23)20(10-33)11-37-27(6-7-32)16-40(17-27)24(42)26(14-34)4-5-26/h1-3,8-13H,4-6,15-17,33H2,(H2,36,39,43)/b20-10+,37-11+.
What are the key properties of 1-[3-[7-[(Z)-1-amino-3-[1-(1-cyanocyclopropanecarbonyl)-3-(cyanomethyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[(Z)-1-amino-3-[1-(1-cyanocyclopropanecarbonyl)-3-(cyanomethyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 590.57 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[(Z)-1-amino-3-[1-(1-cyanocyclopropanecarbonyl)-3-(cyanomethyl)azetidin-3-yl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 90221666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).