2-[[6-amino-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylcyclopentan-1-one;1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one;1-[[6-[(2,4-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one
C55H63ClF9N13O5 — CID 159099721
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[[6-amino-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylcyclopentan-1-one;1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one;1-[[6-[(2,4-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one
SMILESCCCC1CC(=O)C(Cc2c(C(F)(F)F)nc3ccc(N)nn23)C1.CCCC1CC(=O)N(Cc2c(C(F)(F)F)nc3ccc(Cl)nn23)C1.CCCC1CC(=O)N(Cc2c(C(F)(F)F)nc3ccc(NCc4ccc(OC)cc4OC)nn23)C1
InChIInChI=1S/C24H28F3N5O3.C16H19F3N4O.C15H16ClF3N4O/c1-4-5-15-10-22(33)31(13-15)14-18-23(24(25,26)27)29-21-9-8-20(30-32(18)21)28-12-16-6-7-17(34-2)11-19(16)35-3;1-2-3-9-6-10(12(24)7-9)8-11-15(16(17,18)19)21-14-5-4-13(20)22-23(11)14;1-2-3-9-6-13(24)22(7-9)8-10-14(15(17,18)19)20-12-5-4-11(16)21-23(10)12/h6-9,11,15H,4-5,10,12-14H2,1-3H3,(H,28,30);4-5,9-10H,2-3,6-8H2,1H3,(H2,20,22);4-5,9H,2-3,6-8H2,1H3
InChIKeyKDCXQJMWVUKWLZ-UHFFFAOYSA-N
MW1192.63 g/mol
LogP11.34
Rot. Bonds17
About 2-[[6-amino-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylcyclopentan-1-one;1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one;1-[[6-[(2,4-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one
2-[[6-amino-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylcyclopentan-1-one;1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one;1-[[6-[(2,4-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one (PubChem CID 159099721) has the molecular formula C55H63ClF9N13O5 and a molecular weight of 1192.63 g/mol. Its IUPAC name is 2-[[6-amino-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylcyclopentan-1-one;1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one;1-[[6-[(2,4-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one.
Molecular Properties
| Compound Name | 2-[[6-amino-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylcyclopentan-1-one;1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one;1-[[6-[(2,4-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one |
|---|---|
| PubChem CID | 159099721 |
| Molecular Formula | C55H63ClF9N13O5 |
| Molecular Weight | 1192.63 g/mol |
| Exact Mass | 1191.46 |
| IUPAC Name | 2-[[6-amino-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylcyclopentan-1-one;1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one;1-[[6-[(2,4-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one |
| SMILES | CCCC1CC(=O)C(Cc2c(C(F)(F)F)nc3ccc(N)nn23)C1.CCCC1CC(=O)N(Cc2c(C(F)(F)F)nc3ccc(Cl)nn23)C1.CCCC1CC(=O)N(Cc2c(C(F)(F)F)nc3ccc(NCc4ccc(OC)cc4OC)nn23)C1 |
| InChI | InChI=1S/C24H28F3N5O3.C16H19F3N4O.C15H16ClF3N4O/c1-4-5-15-10-22(33)31(13-15)14-18-23(24(25,26)27)29-21-9-8-20(30-32(18)21)28-12-16-6-7-17(34-2)11-19(16)35-3;1-2-3-9-6-10(12(24)7-9)8-11-15(16(17,18)19)21-14-5-4-13(20)22-23(11)14;1-2-3-9-6-13(24)22(7-9)8-10-14(15(17,18)19)20-12-5-4-11(16)21-23(10)12/h6-9,11,15H,4-5,10,12-14H2,1-3H3,(H,28,30);4-5,9-10H,2-3,6-8H2,1H3,(H2,20,22);4-5,9H,2-3,6-8H2,1H3 |
| InChIKey | KDCXQJMWVUKWLZ-UHFFFAOYSA-N |
| XLogP | 11.34 |
| TPSA | 204.77 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 83 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1192.63 |
| LogP ≤ 5 | 11.34 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 16 |
Frequently Asked Questions
What is the IUPAC name of 2-[[6-amino-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylcyclopentan-1-one;1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one;1-[[6-[(2,4-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one?
The IUPAC name of 2-[[6-amino-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylcyclopentan-1-one;1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one;1-[[6-[(2,4-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one (CID 159099721) is 2-[[6-amino-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylcyclopentan-1-one;1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one;1-[[6-[(2,4-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one.
What is the SMILES notation for 2-[[6-amino-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylcyclopentan-1-one;1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one;1-[[6-[(2,4-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one?
The canonical SMILES for 2-[[6-amino-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylcyclopentan-1-one;1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one;1-[[6-[(2,4-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one is CCCC1CC(=O)C(Cc2c(C(F)(F)F)nc3ccc(N)nn23)C1.CCCC1CC(=O)N(Cc2c(C(F)(F)F)nc3ccc(Cl)nn23)C1.CCCC1CC(=O)N(Cc2c(C(F)(F)F)nc3ccc(NCc4ccc(OC)cc4OC)nn23)C1.
What is the InChIKey of 2-[[6-amino-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylcyclopentan-1-one;1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one;1-[[6-[(2,4-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one?
The InChIKey is KDCXQJMWVUKWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O3.C16H19F3N4O.C15H16ClF3N4O/c1-4-5-15-10-22(33)31(13-15)14-18-23(24(25,26)27)29-21-9-8-20(30-32(18)21)28-12-16-6-7-17(34-2)11-19(16)35-3;1-2-3-9-6-10(12(24)7-9)8-11-15(16(17,18)19)21-14-5-4-13(20)22-23(11)14;1-2-3-9-6-13(24)22(7-9)8-10-14(15(17,18)19)20-12-5-4-11(16)21-23(10)12/h6-9,11,15H,4-5,10,12-14H2,1-3H3,(H,28,30);4-5,9-10H,2-3,6-8H2,1H3,(H2,20,22);4-5,9H,2-3,6-8H2,1H3.
What are the key properties of 2-[[6-amino-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylcyclopentan-1-one;1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one;1-[[6-[(2,4-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one?
2-[[6-amino-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylcyclopentan-1-one;1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one;1-[[6-[(2,4-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one has a molecular weight of 1192.63 g/mol, XLogP of 11.34, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylcyclopentan-1-one;1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one;1-[[6-[(2,4-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one is sourced from PubChem (CID 159099721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159099721 — identifiers, structure, computed properties (public domain)
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