1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,3,5-trifluorophenyl)pyrrolidin-2-one

C18H11ClF6N4O — CID 15952660

IUPAC1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,3,5-trifluorophenyl)pyrrolidin-2-one
SMILESO=C1CC(c2cc(F)cc(F)c2F)CN1Cc1c(C(F)(F)F)nc2ccc(Cl)nn12
InChIInChI=1S/C18H11ClF6N4O/c19-13-1-2-14-26-17(18(23,24)25)12(29(14)27-13)7-28-6-8(3-15(28)30)10-4-9(20)5-11(21)16(10)22/h1-2,4-5,8H,3,6-7H2
InChIKeyQKSMBFUZSFGEQV-UHFFFAOYSA-N
MW448.75 g/mol
LogP4.33
Rot. Bonds3

About 1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,3,5-trifluorophenyl)pyrrolidin-2-one

1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,3,5-trifluorophenyl)pyrrolidin-2-one (PubChem CID 15952660) has the molecular formula C18H11ClF6N4O and a molecular weight of 448.75 g/mol. Its IUPAC name is 1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,3,5-trifluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,3,5-trifluorophenyl)pyrrolidin-2-one
PubChem CID15952660
Molecular FormulaC18H11ClF6N4O
Molecular Weight448.75 g/mol
Exact Mass448.05
IUPAC Name1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,3,5-trifluorophenyl)pyrrolidin-2-one
SMILESO=C1CC(c2cc(F)cc(F)c2F)CN1Cc1c(C(F)(F)F)nc2ccc(Cl)nn12
InChIInChI=1S/C18H11ClF6N4O/c19-13-1-2-14-26-17(18(23,24)25)12(29(14)27-13)7-28-6-8(3-15(28)30)10-4-9(20)5-11(21)16(10)22/h1-2,4-5,8H,3,6-7H2
InChIKeyQKSMBFUZSFGEQV-UHFFFAOYSA-N
XLogP4.33
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.75
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,3,5-trifluorophenyl)pyrrolidin-2-one?
The IUPAC name of 1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,3,5-trifluorophenyl)pyrrolidin-2-one (CID 15952660) is 1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,3,5-trifluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,3,5-trifluorophenyl)pyrrolidin-2-one?
The canonical SMILES for 1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,3,5-trifluorophenyl)pyrrolidin-2-one is O=C1CC(c2cc(F)cc(F)c2F)CN1Cc1c(C(F)(F)F)nc2ccc(Cl)nn12.
What is the InChIKey of 1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,3,5-trifluorophenyl)pyrrolidin-2-one?
The InChIKey is QKSMBFUZSFGEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF6N4O/c19-13-1-2-14-26-17(18(23,24)25)12(29(14)27-13)7-28-6-8(3-15(28)30)10-4-9(20)5-11(21)16(10)22/h1-2,4-5,8H,3,6-7H2.
What are the key properties of 1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,3,5-trifluorophenyl)pyrrolidin-2-one?
1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,3,5-trifluorophenyl)pyrrolidin-2-one has a molecular weight of 448.75 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,3,5-trifluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 15952660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).