N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-amine

C27H21F3N6O — CID 146522891

IUPACN-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-amine
SMILESCc1ccc2c(Nc3cc(CNC4CC4)cc(C(F)(F)F)c3)noc2c1C#Cc1cnc2cccnn12
InChIInChI=1S/C27H21F3N6O/c1-16-4-8-23-25(22(16)9-7-21-15-32-24-3-2-10-33-36(21)24)37-35-26(23)34-20-12-17(14-31-19-5-6-19)11-18(13-20)27(28,29)30/h2-4,8,10-13,15,19,31H,5-6,14H2,1H3,(H,34,35)
InChIKeyIZADEOZRYGFUSF-UHFFFAOYSA-N
MW502.50 g/mol
LogP5.59
Rot. Bonds5

About N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-amine

N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-amine (PubChem CID 146522891) has the molecular formula C27H21F3N6O and a molecular weight of 502.50 g/mol. Its IUPAC name is N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-amine.

Molecular Properties

Compound NameN-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-amine
PubChem CID146522891
Molecular FormulaC27H21F3N6O
Molecular Weight502.50 g/mol
Exact Mass502.17
IUPAC NameN-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-amine
SMILESCc1ccc2c(Nc3cc(CNC4CC4)cc(C(F)(F)F)c3)noc2c1C#Cc1cnc2cccnn12
InChIInChI=1S/C27H21F3N6O/c1-16-4-8-23-25(22(16)9-7-21-15-32-24-3-2-10-33-36(21)24)37-35-26(23)34-20-12-17(14-31-19-5-6-19)11-18(13-20)27(28,29)30/h2-4,8,10-13,15,19,31H,5-6,14H2,1H3,(H,34,35)
InChIKeyIZADEOZRYGFUSF-UHFFFAOYSA-N
XLogP5.59
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.50
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-amine?
The IUPAC name of N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-amine (CID 146522891) is N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-amine.
What is the SMILES notation for N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-amine?
The canonical SMILES for N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-amine is Cc1ccc2c(Nc3cc(CNC4CC4)cc(C(F)(F)F)c3)noc2c1C#Cc1cnc2cccnn12.
What is the InChIKey of N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-amine?
The InChIKey is IZADEOZRYGFUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6O/c1-16-4-8-23-25(22(16)9-7-21-15-32-24-3-2-10-33-36(21)24)37-35-26(23)34-20-12-17(14-31-19-5-6-19)11-18(13-20)27(28,29)30/h2-4,8,10-13,15,19,31H,5-6,14H2,1H3,(H,34,35).
What are the key properties of N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-amine?
N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-amine has a molecular weight of 502.50 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-amine is sourced from PubChem (CID 146522891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).