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

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).