N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide

C22H24F3N5O3 — CID 135217202

IUPACN-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)C(F)(F)F)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C22H24F3N5O3/c1-12-9-16(29-8-7-15(11-29)27-21(31)22(23,24)25)20-26-13(2)19(30(20)28-12)14-5-6-17(32-3)18(10-14)33-4/h5-6,9-10,15H,7-8,11H2,1-4H3,(H,27,31)/t15-/m1/s1
InChIKeyWMOXMYJWXKLEAB-OAHLLOKOSA-N
MW463.46 g/mol
LogP3.29
Rot. Bonds5

About N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide

N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 135217202) has the molecular formula C22H24F3N5O3 and a molecular weight of 463.46 g/mol. Its IUPAC name is N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide
PubChem CID135217202
Molecular FormulaC22H24F3N5O3
Molecular Weight463.46 g/mol
Exact Mass463.18
IUPAC NameN-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)C(F)(F)F)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C22H24F3N5O3/c1-12-9-16(29-8-7-15(11-29)27-21(31)22(23,24)25)20-26-13(2)19(30(20)28-12)14-5-6-17(32-3)18(10-14)33-4/h5-6,9-10,15H,7-8,11H2,1-4H3,(H,27,31)/t15-/m1/s1
InChIKeyWMOXMYJWXKLEAB-OAHLLOKOSA-N
XLogP3.29
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide (CID 135217202) is N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide is COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)C(F)(F)F)C4)cc(C)nn23)cc1OC.
What is the InChIKey of N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is WMOXMYJWXKLEAB-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24F3N5O3/c1-12-9-16(29-8-7-15(11-29)27-21(31)22(23,24)25)20-26-13(2)19(30(20)28-12)14-5-6-17(32-3)18(10-14)33-4/h5-6,9-10,15H,7-8,11H2,1-4H3,(H,27,31)/t15-/m1/s1.
What are the key properties of N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 463.46 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 135217202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).