1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-imidazo[1,2-b]pyridazin-6-ylethynyl)phenyl]urea

C22H13ClF3N5O — CID 118638441

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-imidazo[1,2-b]pyridazin-6-ylethynyl)phenyl]urea
SMILESO=C(Nc1ccc(C#Cc2ccc3nccn3n2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H13ClF3N5O/c23-19-9-7-17(13-18(19)22(24,25)26)29-21(32)28-15-4-1-14(2-5-15)3-6-16-8-10-20-27-11-12-31(20)30-16/h1-2,4-5,7-13H,(H2,28,29,32)
InChIKeyOATYAONUQKTAFC-UHFFFAOYSA-N
MW455.83 g/mol
LogP5.45
Rot. Bonds2

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-imidazo[1,2-b]pyridazin-6-ylethynyl)phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-imidazo[1,2-b]pyridazin-6-ylethynyl)phenyl]urea (PubChem CID 118638441) has the molecular formula C22H13ClF3N5O and a molecular weight of 455.83 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-imidazo[1,2-b]pyridazin-6-ylethynyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-imidazo[1,2-b]pyridazin-6-ylethynyl)phenyl]urea
PubChem CID118638441
Molecular FormulaC22H13ClF3N5O
Molecular Weight455.83 g/mol
Exact Mass455.08
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-imidazo[1,2-b]pyridazin-6-ylethynyl)phenyl]urea
SMILESO=C(Nc1ccc(C#Cc2ccc3nccn3n2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H13ClF3N5O/c23-19-9-7-17(13-18(19)22(24,25)26)29-21(32)28-15-4-1-14(2-5-15)3-6-16-8-10-20-27-11-12-31(20)30-16/h1-2,4-5,7-13H,(H2,28,29,32)
InChIKeyOATYAONUQKTAFC-UHFFFAOYSA-N
XLogP5.45
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.83
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-imidazo[1,2-b]pyridazin-6-ylethynyl)phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-imidazo[1,2-b]pyridazin-6-ylethynyl)phenyl]urea (CID 118638441) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-imidazo[1,2-b]pyridazin-6-ylethynyl)phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-imidazo[1,2-b]pyridazin-6-ylethynyl)phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-imidazo[1,2-b]pyridazin-6-ylethynyl)phenyl]urea is O=C(Nc1ccc(C#Cc2ccc3nccn3n2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-imidazo[1,2-b]pyridazin-6-ylethynyl)phenyl]urea?
The InChIKey is OATYAONUQKTAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF3N5O/c23-19-9-7-17(13-18(19)22(24,25)26)29-21(32)28-15-4-1-14(2-5-15)3-6-16-8-10-20-27-11-12-31(20)30-16/h1-2,4-5,7-13H,(H2,28,29,32).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-imidazo[1,2-b]pyridazin-6-ylethynyl)phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-imidazo[1,2-b]pyridazin-6-ylethynyl)phenyl]urea has a molecular weight of 455.83 g/mol, XLogP of 5.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-imidazo[1,2-b]pyridazin-6-ylethynyl)phenyl]urea is sourced from PubChem (CID 118638441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).