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

C22H18F6N8O — CID 88574102

IUPAC1-[3-[7-[(Z)-1-amino-3-(3-cyano-1,1,1-trifluoropropan-2-yl)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)C(F)(F)F
InChIInChI=1S/C22H18F6N8O/c23-21(24,25)12-33-20(37)35-16-3-1-2-13(6-16)17-11-32-19-7-14(10-34-36(17)19)15(8-30)9-31-18(4-5-29)22(26,27)28/h1-3,6-11,18H,4,12,30H2,(H2,33,35,37)/b15-8+,31-9+
InChIKeyKWRVEOVZCVRTMK-YBHYMNNNSA-N
MW524.43 g/mol
LogP4.30
Rot. Bonds7

About 1-[3-[7-[(Z)-1-amino-3-(3-cyano-1,1,1-trifluoropropan-2-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-(3-cyano-1,1,1-trifluoropropan-2-yl)iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 88574102) has the molecular formula C22H18F6N8O and a molecular weight of 524.43 g/mol. Its IUPAC name is 1-[3-[7-[(Z)-1-amino-3-(3-cyano-1,1,1-trifluoropropan-2-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-(3-cyano-1,1,1-trifluoropropan-2-yl)iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID88574102
Molecular FormulaC22H18F6N8O
Molecular Weight524.43 g/mol
Exact Mass524.15
IUPAC Name1-[3-[7-[(Z)-1-amino-3-(3-cyano-1,1,1-trifluoropropan-2-yl)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)C(F)(F)F
InChIInChI=1S/C22H18F6N8O/c23-21(24,25)12-33-20(37)35-16-3-1-2-13(6-16)17-11-32-19-7-14(10-34-36(17)19)15(8-30)9-31-18(4-5-29)22(26,27)28/h1-3,6-11,18H,4,12,30H2,(H2,33,35,37)/b15-8+,31-9+
InChIKeyKWRVEOVZCVRTMK-YBHYMNNNSA-N
XLogP4.30
TPSA133.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.43
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-[7-[(Z)-1-amino-3-(3-cyano-1,1,1-trifluoropropan-2-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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Related Compounds

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9-(4,4-Difluorocyclohexyl)-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one
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N-Desesethylzaleplon
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4-[6-(Benzylamino)imidazo[1,2-B]pyridazin-3-Yl]benzonitrile
CID 122179540
Pyrazolo[1,5-a]pyrimidine derivative 25
CID 58386283
N-pyrido[1',2':1,5]pyrazolo[3,4-d]pyrimidin-4-yl-N'-[3-(trifluoromethyl)phenyl]urea
CID 11632139
1-(3-(8-(2-(Pyridin-4-yl)ethylamino)imidazo[1,2-a]pyrazin-6-yl)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 11670808
1-(2-Fluoro-5-(trifluoromethyl)phenyl)-3-(3-(8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl)phenyl)urea
CID 11670863
1-(4-Fluoro-3-(trifluoromethyl)phenyl)-3-(3-(8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl)phenyl)urea
CID 11692136
1-(3-(8-(Pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 11755812
5-((4-aminopiperidin-1-yl)methyl)-N-(3-fluorophenyl)pyrrolo[1,2-f][1,2,4]triazin-4-amine
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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[(Z)-1-amino-3-(3-cyano-1,1,1-trifluoropropan-2-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-(3-cyano-1,1,1-trifluoropropan-2-yl)iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 88574102) is 1-[3-[7-[(Z)-1-amino-3-(3-cyano-1,1,1-trifluoropropan-2-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-(3-cyano-1,1,1-trifluoropropan-2-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-(3-cyano-1,1,1-trifluoropropan-2-yl)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)C(F)(F)F.
What is the InChIKey of 1-[3-[7-[(Z)-1-amino-3-(3-cyano-1,1,1-trifluoropropan-2-yl)iminoprop-1-en-2-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is KWRVEOVZCVRTMK-YBHYMNNNSA-N. The full InChI is InChI=1S/C22H18F6N8O/c23-21(24,25)12-33-20(37)35-16-3-1-2-13(6-16)17-11-32-19-7-14(10-34-36(17)19)15(8-30)9-31-18(4-5-29)22(26,27)28/h1-3,6-11,18H,4,12,30H2,(H2,33,35,37)/b15-8+,31-9+.
What are the key properties of 1-[3-[7-[(Z)-1-amino-3-(3-cyano-1,1,1-trifluoropropan-2-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-(3-cyano-1,1,1-trifluoropropan-2-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 524.43 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[(Z)-1-amino-3-(3-cyano-1,1,1-trifluoropropan-2-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 88574102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).