4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-imidazo[1,2-b]pyridazin-3-ylpiperazine-1-carboxamide

C19H18ClF3N6O2 — CID 58450816

IUPAC4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-imidazo[1,2-b]pyridazin-3-ylpiperazine-1-carboxamide
SMILESO=C(Nc1cnc2cccnn12)N1CCN(Cc2ccc(OC(F)(F)F)c(Cl)c2)CC1
InChIInChI=1S/C19H18ClF3N6O2/c20-14-10-13(3-4-15(14)31-19(21,22)23)12-27-6-8-28(9-7-27)18(30)26-17-11-24-16-2-1-5-25-29(16)17/h1-5,10-11H,6-9,12H2,(H,26,30)
InChIKeyYKYGOMJYPYRDHD-UHFFFAOYSA-N
MW454.84 g/mol
LogP3.63
Rot. Bonds4

About 4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-imidazo[1,2-b]pyridazin-3-ylpiperazine-1-carboxamide

4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-imidazo[1,2-b]pyridazin-3-ylpiperazine-1-carboxamide (PubChem CID 58450816) has the molecular formula C19H18ClF3N6O2 and a molecular weight of 454.84 g/mol. Its IUPAC name is 4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-imidazo[1,2-b]pyridazin-3-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-imidazo[1,2-b]pyridazin-3-ylpiperazine-1-carboxamide
PubChem CID58450816
Molecular FormulaC19H18ClF3N6O2
Molecular Weight454.84 g/mol
Exact Mass454.11
IUPAC Name4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-imidazo[1,2-b]pyridazin-3-ylpiperazine-1-carboxamide
SMILESO=C(Nc1cnc2cccnn12)N1CCN(Cc2ccc(OC(F)(F)F)c(Cl)c2)CC1
InChIInChI=1S/C19H18ClF3N6O2/c20-14-10-13(3-4-15(14)31-19(21,22)23)12-27-6-8-28(9-7-27)18(30)26-17-11-24-16-2-1-5-25-29(16)17/h1-5,10-11H,6-9,12H2,(H,26,30)
InChIKeyYKYGOMJYPYRDHD-UHFFFAOYSA-N
XLogP3.63
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.84
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-imidazo[1,2-b]pyridazin-3-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-imidazo[1,2-b]pyridazin-3-ylpiperazine-1-carboxamide (CID 58450816) is 4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-imidazo[1,2-b]pyridazin-3-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-imidazo[1,2-b]pyridazin-3-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-imidazo[1,2-b]pyridazin-3-ylpiperazine-1-carboxamide is O=C(Nc1cnc2cccnn12)N1CCN(Cc2ccc(OC(F)(F)F)c(Cl)c2)CC1.
What is the InChIKey of 4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-imidazo[1,2-b]pyridazin-3-ylpiperazine-1-carboxamide?
The InChIKey is YKYGOMJYPYRDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N6O2/c20-14-10-13(3-4-15(14)31-19(21,22)23)12-27-6-8-28(9-7-27)18(30)26-17-11-24-16-2-1-5-25-29(16)17/h1-5,10-11H,6-9,12H2,(H,26,30).
What are the key properties of 4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-imidazo[1,2-b]pyridazin-3-ylpiperazine-1-carboxamide?
4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-imidazo[1,2-b]pyridazin-3-ylpiperazine-1-carboxamide has a molecular weight of 454.84 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-N-imidazo[1,2-b]pyridazin-3-ylpiperazine-1-carboxamide is sourced from PubChem (CID 58450816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).