1-[3-[7-[(Z)-1-amino-3-[2-cyano-1-(furan-2-yl)ethyl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C25H21F3N8O2 — CID 88574132

IUPAC1-[3-[7-[(Z)-1-amino-3-[2-cyano-1-(furan-2-yl)ethyl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESN#CCC(/N=C/C(=C\N)c1cnn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)c1ccco1
InChIInChI=1S/C25H21F3N8O2/c26-25(27,28)15-33-24(37)35-19-4-1-3-16(9-19)21-14-32-23-10-17(13-34-36(21)23)18(11-30)12-31-20(6-7-29)22-5-2-8-38-22/h1-5,8-14,20H,6,15,30H2,(H2,33,35,37)/b18-11+,31-12+
InChIKeyQOLNSHUBRDHGLO-HSIKANFBSA-N
MW522.49 g/mol
LogP4.70
Rot. Bonds8

About 1-[3-[7-[(Z)-1-amino-3-[2-cyano-1-(furan-2-yl)ethyl]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-[2-cyano-1-(furan-2-yl)ethyl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 88574132) has the molecular formula C25H21F3N8O2 and a molecular weight of 522.49 g/mol. Its IUPAC name is 1-[3-[7-[(Z)-1-amino-3-[2-cyano-1-(furan-2-yl)ethyl]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-[2-cyano-1-(furan-2-yl)ethyl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID88574132
Molecular FormulaC25H21F3N8O2
Molecular Weight522.49 g/mol
Exact Mass522.17
IUPAC Name1-[3-[7-[(Z)-1-amino-3-[2-cyano-1-(furan-2-yl)ethyl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESN#CCC(/N=C/C(=C\N)c1cnn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)c1ccco1
InChIInChI=1S/C25H21F3N8O2/c26-25(27,28)15-33-24(37)35-19-4-1-3-16(9-19)21-14-32-23-10-17(13-34-36(21)23)18(11-30)12-31-20(6-7-29)22-5-2-8-38-22/h1-5,8-14,20H,6,15,30H2,(H2,33,35,37)/b18-11+,31-12+
InChIKeyQOLNSHUBRDHGLO-HSIKANFBSA-N
XLogP4.70
TPSA146.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.49
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[3-[7-[(Z)-1-amino-3-[2-cyano-1-(furan-2-yl)ethyl]iminoprop-1-en-2-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

Related Compounds

N-(4-hydroxyphenethyl)-8-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazine-6-carboxamide
CID 11646269
3-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-N,N-diethyl-benzamide
CID 44403132
7-(difluoromethyl)-N-(2-furylmethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1259765
5-(furan-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 17020671
5-Furan-2-yl-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid [3,5-dimethyl-1-(2-methyl-benzyl)-1H-pyrazol-4-yl]-amide
CID 651382
N-[1-(1-adamantyl)-1H-pyrazol-4-yl]-5-(2-furyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2976134
2-Furan-2-yl-6-(4-trifluoromethyl-phenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-ylamine
CID 11233248
3-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-benzonitrile
CID 11243564
3-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-benzoic acid ethyl ester
CID 11268096
3-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-benzamide
CID 11336181
1-[3-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-phenyl]-ethanone
CID 11359069
[3-(8-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-phenyl]-morpholin-4-yl-methanone
CID 11361290

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[(Z)-1-amino-3-[2-cyano-1-(furan-2-yl)ethyl]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-[2-cyano-1-(furan-2-yl)ethyl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 88574132) is 1-[3-[7-[(Z)-1-amino-3-[2-cyano-1-(furan-2-yl)ethyl]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-[2-cyano-1-(furan-2-yl)ethyl]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-[2-cyano-1-(furan-2-yl)ethyl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is N#CCC(/N=C/C(=C\N)c1cnn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)c1ccco1.
What is the InChIKey of 1-[3-[7-[(Z)-1-amino-3-[2-cyano-1-(furan-2-yl)ethyl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is QOLNSHUBRDHGLO-HSIKANFBSA-N. The full InChI is InChI=1S/C25H21F3N8O2/c26-25(27,28)15-33-24(37)35-19-4-1-3-16(9-19)21-14-32-23-10-17(13-34-36(21)23)18(11-30)12-31-20(6-7-29)22-5-2-8-38-22/h1-5,8-14,20H,6,15,30H2,(H2,33,35,37)/b18-11+,31-12+.
What are the key properties of 1-[3-[7-[(Z)-1-amino-3-[2-cyano-1-(furan-2-yl)ethyl]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-[2-cyano-1-(furan-2-yl)ethyl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 522.49 g/mol, XLogP of 4.70, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[(Z)-1-amino-3-[2-cyano-1-(furan-2-yl)ethyl]iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 88574132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).