Dimethyl 2,2-dimethyl-3-oxobutanedioate;6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridine-1-carboximidamide;2-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-2-iminoethanamine;methyl 2-[5-chloro-3-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-1,2,4-triazin-6-yl]-2-methylpropanoate;methyl 2-[3-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate
C71H67ClF24N18O10 — CID 160996714
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACdimethyl 2,2-dimethyl-3-oxobutanedioate;6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridine-1-carboximidamide;2-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-2-iminoethanamine;methyl 2-[5-chloro-3-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-1,2,4-triazin-6-yl]-2-methylpropanoate;methyl 2-[3-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate
SMILESCOC(=O)C(=O)C(C)(C)C(=O)OC.COC(=O)C(C)(C)c1nnc(-c2nc(CCC(F)(F)C(F)(F)F)n3cc(F)ccc23)[nH]c1=O.COC(=O)C(C)(C)c1nnc(-c2nc(CCC(F)(F)C(F)(F)F)n3cc(F)ccc23)nc1Cl.[H]/N=C(\CN)c1nc(CCC(F)(F)C(F)(F)F)n2cc(F)ccc12.[H]/N=C(\N)c1nc(CCC(F)(F)C(F)(F)F)n2cc(F)ccc12
InChIInChI=1S/C19H16ClF6N5O2.C19H17F6N5O3.C13H12F6N4.C12H10F6N4.C8H12O5/c1-17(2,16(32)33-3)13-14(20)28-15(30-29-13)12-10-5-4-9(21)8-31(10)11(27-12)6-7-18(22,23)19(24,25)26;1-17(2,16(32)33-3)13-15(31)27-14(29-28-13)12-10-5-4-9(20)8-30(10)11(26-12)6-7-18(21,22)19(23,24)25;14-7-1-2-9-11(8(21)5-20)22-10(23(9)6-7)3-4-12(15,16)13(17,18)19;13-6-1-2-7-9(10(19)20)21-8(22(7)5-6)3-4-11(14,15)12(16,17)18;1-8(2,7(11)13-4)5(9)6(10)12-3/h4-5,8H,6-7H2,1-3H3;4-5,8H,6-7H2,1-3H3,(H,27,29,31);1-2,6,21H,3-5,20H2;1-2,5H,3-4H2,(H3,19,20);1-4H3/b;;21-8+;;
InChIKeyTVIOOKCKWOHGGW-XXSTYYDPSA-N
MW1823.84 g/mol
LogP13.50
Rot. Bonds24
About Dimethyl 2,2-dimethyl-3-oxobutanedioate;6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridine-1-carboximidamide;2-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-2-iminoethanamine;methyl 2-[5-chloro-3-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-1,2,4-triazin-6-yl]-2-methylpropanoate;methyl 2-[3-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate
Dimethyl 2,2-dimethyl-3-oxobutanedioate;6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridine-1-carboximidamide;2-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-2-iminoethanamine;methyl 2-[5-chloro-3-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-1,2,4-triazin-6-yl]-2-methylpropanoate;methyl 2-[3-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate (PubChem CID 160996714) has the molecular formula C71H67ClF24N18O10 and a molecular weight of 1823.84 g/mol. Its IUPAC name is dimethyl 2,2-dimethyl-3-oxobutanedioate;6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridine-1-carboximidamide;2-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-2-iminoethanamine;methyl 2-[5-chloro-3-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-1,2,4-triazin-6-yl]-2-methylpropanoate;methyl 2-[3-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate.
Molecular Properties
| Compound Name | Dimethyl 2,2-dimethyl-3-oxobutanedioate;6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridine-1-carboximidamide;2-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-2-iminoethanamine;methyl 2-[5-chloro-3-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-1,2,4-triazin-6-yl]-2-methylpropanoate;methyl 2-[3-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate |
|---|---|
| PubChem CID | 160996714 |
| Molecular Formula | C71H67ClF24N18O10 |
| Molecular Weight | 1823.84 g/mol |
| Exact Mass | 1822.46 |
| IUPAC Name | dimethyl 2,2-dimethyl-3-oxobutanedioate;6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridine-1-carboximidamide;2-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-2-iminoethanamine;methyl 2-[5-chloro-3-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-1,2,4-triazin-6-yl]-2-methylpropanoate;methyl 2-[3-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate |
| SMILES | COC(=O)C(=O)C(C)(C)C(=O)OC.COC(=O)C(C)(C)c1nnc(-c2nc(CCC(F)(F)C(F)(F)F)n3cc(F)ccc23)[nH]c1=O.COC(=O)C(C)(C)c1nnc(-c2nc(CCC(F)(F)C(F)(F)F)n3cc(F)ccc23)nc1Cl.[H]/N=C(\CN)c1nc(CCC(F)(F)C(F)(F)F)n2cc(F)ccc12.[H]/N=C(\N)c1nc(CCC(F)(F)C(F)(F)F)n2cc(F)ccc12 |
| InChI | InChI=1S/C19H16ClF6N5O2.C19H17F6N5O3.C13H12F6N4.C12H10F6N4.C8H12O5/c1-17(2,16(32)33-3)13-14(20)28-15(30-29-13)12-10-5-4-9(21)8-31(10)11(27-12)6-7-18(22,23)19(24,25)26;1-17(2,16(32)33-3)13-15(31)27-14(29-28-13)12-10-5-4-9(20)8-30(10)11(26-12)6-7-18(21,22)19(23,24)25;14-7-1-2-9-11(8(21)5-20)22-10(23(9)6-7)3-4-12(15,16)13(17,18)19;13-6-1-2-7-9(10(19)20)21-8(22(7)5-6)3-4-11(14,15)12(16,17)18;1-8(2,7(11)13-4)5(9)6(10)12-3/h4-5,8H,6-7H2,1-3H3;4-5,8H,6-7H2,1-3H3,(H,27,29,31);1-2,6,21H,3-5,20H2;1-2,5H,3-4H2,(H3,19,20);1-4H3/b;;21-8+;; |
| InChIKey | TVIOOKCKWOHGGW-XXSTYYDPSA-N |
| XLogP | 13.50 |
| TPSA | 388.52 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 124 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1823.84 |
| LogP ≤ 5 | 13.50 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 26 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Dimethyl 2,2-dimethyl-3-oxobutanedioate;6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridine-1-carboximidamide;2-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-2-iminoethanamine;methyl 2-[5-chloro-3-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-1,2,4-triazin-6-yl]-2-methylpropanoate;methyl 2-[3-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate?
The IUPAC name of Dimethyl 2,2-dimethyl-3-oxobutanedioate;6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridine-1-carboximidamide;2-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-2-iminoethanamine;methyl 2-[5-chloro-3-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-1,2,4-triazin-6-yl]-2-methylpropanoate;methyl 2-[3-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate (CID 160996714) is dimethyl 2,2-dimethyl-3-oxobutanedioate;6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridine-1-carboximidamide;2-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-2-iminoethanamine;methyl 2-[5-chloro-3-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-1,2,4-triazin-6-yl]-2-methylpropanoate;methyl 2-[3-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate.
What is the SMILES notation for Dimethyl 2,2-dimethyl-3-oxobutanedioate;6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridine-1-carboximidamide;2-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-2-iminoethanamine;methyl 2-[5-chloro-3-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-1,2,4-triazin-6-yl]-2-methylpropanoate;methyl 2-[3-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate?
The canonical SMILES for Dimethyl 2,2-dimethyl-3-oxobutanedioate;6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridine-1-carboximidamide;2-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-2-iminoethanamine;methyl 2-[5-chloro-3-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-1,2,4-triazin-6-yl]-2-methylpropanoate;methyl 2-[3-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate is COC(=O)C(=O)C(C)(C)C(=O)OC.COC(=O)C(C)(C)c1nnc(-c2nc(CCC(F)(F)C(F)(F)F)n3cc(F)ccc23)[nH]c1=O.COC(=O)C(C)(C)c1nnc(-c2nc(CCC(F)(F)C(F)(F)F)n3cc(F)ccc23)nc1Cl.[H]/N=C(\CN)c1nc(CCC(F)(F)C(F)(F)F)n2cc(F)ccc12.[H]/N=C(\N)c1nc(CCC(F)(F)C(F)(F)F)n2cc(F)ccc12.
What is the InChIKey of Dimethyl 2,2-dimethyl-3-oxobutanedioate;6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridine-1-carboximidamide;2-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-2-iminoethanamine;methyl 2-[5-chloro-3-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-1,2,4-triazin-6-yl]-2-methylpropanoate;methyl 2-[3-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate?
The InChIKey is TVIOOKCKWOHGGW-XXSTYYDPSA-N. The full InChI is InChI=1S/C19H16ClF6N5O2.C19H17F6N5O3.C13H12F6N4.C12H10F6N4.C8H12O5/c1-17(2,16(32)33-3)13-14(20)28-15(30-29-13)12-10-5-4-9(21)8-31(10)11(27-12)6-7-18(22,23)19(24,25)26;1-17(2,16(32)33-3)13-15(31)27-14(29-28-13)12-10-5-4-9(20)8-30(10)11(26-12)6-7-18(21,22)19(23,24)25;14-7-1-2-9-11(8(21)5-20)22-10(23(9)6-7)3-4-12(15,16)13(17,18)19;13-6-1-2-7-9(10(19)20)21-8(22(7)5-6)3-4-11(14,15)12(16,17)18;1-8(2,7(11)13-4)5(9)6(10)12-3/h4-5,8H,6-7H2,1-3H3;4-5,8H,6-7H2,1-3H3,(H,27,29,31);1-2,6,21H,3-5,20H2;1-2,5H,3-4H2,(H3,19,20);1-4H3/b;;21-8+;;.
What are the key properties of Dimethyl 2,2-dimethyl-3-oxobutanedioate;6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridine-1-carboximidamide;2-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-2-iminoethanamine;methyl 2-[5-chloro-3-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-1,2,4-triazin-6-yl]-2-methylpropanoate;methyl 2-[3-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate?
Dimethyl 2,2-dimethyl-3-oxobutanedioate;6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridine-1-carboximidamide;2-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-2-iminoethanamine;methyl 2-[5-chloro-3-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-1,2,4-triazin-6-yl]-2-methylpropanoate;methyl 2-[3-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate has a molecular weight of 1823.84 g/mol, XLogP of 13.50, 24 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for Dimethyl 2,2-dimethyl-3-oxobutanedioate;6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridine-1-carboximidamide;2-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-2-iminoethanamine;methyl 2-[5-chloro-3-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-1,2,4-triazin-6-yl]-2-methylpropanoate;methyl 2-[3-[6-fluoro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-oxo-4H-1,2,4-triazin-6-yl]-2-methylpropanoate is sourced from PubChem (CID 160996714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 160996714 — identifiers, structure, computed properties (public domain)
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