2-[4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;(3aR,6aS)-2-methyl-5-(1H-pyrazol-5-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole;tert-butyl 4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
C79H74ClF3N18O13 — CID 157099706
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;(3aR,6aS)-2-methyl-5-(1H-pyrazol-5-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole;tert-butyl 4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.CC1O[C@H]2CN(c3ccn(-c4cc(-c5c(F)cccc5C#N)nc5c4C(=O)N(C(=O)OC(C)(C)C)C5)n3)C[C@H]2O1.CC1O[C@H]2CN(c3ccn(-c4cc(-c5c(F)cccc5C#N)nc5c4C(=O)NC5)n3)C[C@H]2O1.CC1O[C@H]2CN(c3ccn[nH]3)C[C@H]2O1
InChIInChI=1S/C28H27FN6O5.C23H19FN6O3.C19H15ClFN3O3.C9H13N3O2/c1-15-38-21-13-33(14-22(21)39-15)23-8-9-35(32-23)20-10-18(24-16(11-30)6-5-7-17(24)29)31-19-12-34(26(36)25(19)20)27(37)40-28(2,3)4;1-12-32-18-10-29(11-19(18)33-12)20-5-6-30(28-20)17-7-15(27-16-9-26-23(31)22(16)17)21-13(8-25)3-2-4-14(21)24;1-19(2,3)27-18(26)24-9-14-16(17(24)25)11(20)7-13(23-14)15-10(8-22)5-4-6-12(15)21;1-6-13-7-4-12(5-8(7)14-6)9-2-3-10-11-9/h5-10,15,21-22H,12-14H2,1-4H3;2-7,12,18-19H,9-11H2,1H3,(H,26,31);4-7H,9H2,1-3H3;2-3,6-8H,4-5H2,1H3,(H,10,11)/t15?,21-,22+;12?,18-,19+;;6?,7-,8+
InChIKeyAFPVRKKUBGZCBJ-ONCDCXHKSA-N
MW1576.02 g/mol
LogP10.59
Rot. Bonds8
About 2-[4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;(3aR,6aS)-2-methyl-5-(1H-pyrazol-5-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole;tert-butyl 4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
2-[4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;(3aR,6aS)-2-methyl-5-(1H-pyrazol-5-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole;tert-butyl 4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 157099706) has the molecular formula C79H74ClF3N18O13 and a molecular weight of 1576.02 g/mol. Its IUPAC name is 2-[4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;(3aR,6aS)-2-methyl-5-(1H-pyrazol-5-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole;tert-butyl 4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate.
Molecular Properties
| Compound Name | 2-[4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;(3aR,6aS)-2-methyl-5-(1H-pyrazol-5-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole;tert-butyl 4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate |
|---|---|
| PubChem CID | 157099706 |
| Molecular Formula | C79H74ClF3N18O13 |
| Molecular Weight | 1576.02 g/mol |
| Exact Mass | 1574.53 |
| IUPAC Name | 2-[4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;(3aR,6aS)-2-methyl-5-(1H-pyrazol-5-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole;tert-butyl 4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate |
| SMILES | CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.CC1O[C@H]2CN(c3ccn(-c4cc(-c5c(F)cccc5C#N)nc5c4C(=O)N(C(=O)OC(C)(C)C)C5)n3)C[C@H]2O1.CC1O[C@H]2CN(c3ccn(-c4cc(-c5c(F)cccc5C#N)nc5c4C(=O)NC5)n3)C[C@H]2O1.CC1O[C@H]2CN(c3ccn[nH]3)C[C@H]2O1 |
| InChI | InChI=1S/C28H27FN6O5.C23H19FN6O3.C19H15ClFN3O3.C9H13N3O2/c1-15-38-21-13-33(14-22(21)39-15)23-8-9-35(32-23)20-10-18(24-16(11-30)6-5-7-17(24)29)31-19-12-34(26(36)25(19)20)27(37)40-28(2,3)4;1-12-32-18-10-29(11-19(18)33-12)20-5-6-30(28-20)17-7-15(27-16-9-26-23(31)22(16)17)21-13(8-25)3-2-4-14(21)24;1-19(2,3)27-18(26)24-9-14-16(17(24)25)11(20)7-13(23-14)15-10(8-22)5-4-6-12(15)21;1-6-13-7-4-12(5-8(7)14-6)9-2-3-10-11-9/h5-10,15,21-22H,12-14H2,1-4H3;2-7,12,18-19H,9-11H2,1H3,(H,26,31);4-7H,9H2,1-3H3;2-3,6-8H,4-5H2,1H3,(H,10,11)/t15?,21-,22+;12?,18-,19+;;6?,7-,8+ |
| InChIKey | AFPVRKKUBGZCBJ-ONCDCXHKSA-N |
| XLogP | 10.59 |
| TPSA | 361.78 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 114 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1576.02 |
| LogP ≤ 5 | 10.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 27 |
Frequently Asked Questions
What is the IUPAC name of 2-[4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;(3aR,6aS)-2-methyl-5-(1H-pyrazol-5-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole;tert-butyl 4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of 2-[4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;(3aR,6aS)-2-methyl-5-(1H-pyrazol-5-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole;tert-butyl 4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate (CID 157099706) is 2-[4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;(3aR,6aS)-2-methyl-5-(1H-pyrazol-5-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole;tert-butyl 4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for 2-[4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;(3aR,6aS)-2-methyl-5-(1H-pyrazol-5-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole;tert-butyl 4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for 2-[4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;(3aR,6aS)-2-methyl-5-(1H-pyrazol-5-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole;tert-butyl 4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.CC1O[C@H]2CN(c3ccn(-c4cc(-c5c(F)cccc5C#N)nc5c4C(=O)N(C(=O)OC(C)(C)C)C5)n3)C[C@H]2O1.CC1O[C@H]2CN(c3ccn(-c4cc(-c5c(F)cccc5C#N)nc5c4C(=O)NC5)n3)C[C@H]2O1.CC1O[C@H]2CN(c3ccn[nH]3)C[C@H]2O1.
What is the InChIKey of 2-[4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;(3aR,6aS)-2-methyl-5-(1H-pyrazol-5-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole;tert-butyl 4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is AFPVRKKUBGZCBJ-ONCDCXHKSA-N. The full InChI is InChI=1S/C28H27FN6O5.C23H19FN6O3.C19H15ClFN3O3.C9H13N3O2/c1-15-38-21-13-33(14-22(21)39-15)23-8-9-35(32-23)20-10-18(24-16(11-30)6-5-7-17(24)29)31-19-12-34(26(36)25(19)20)27(37)40-28(2,3)4;1-12-32-18-10-29(11-19(18)33-12)20-5-6-30(28-20)17-7-15(27-16-9-26-23(31)22(16)17)21-13(8-25)3-2-4-14(21)24;1-19(2,3)27-18(26)24-9-14-16(17(24)25)11(20)7-13(23-14)15-10(8-22)5-4-6-12(15)21;1-6-13-7-4-12(5-8(7)14-6)9-2-3-10-11-9/h5-10,15,21-22H,12-14H2,1-4H3;2-7,12,18-19H,9-11H2,1H3,(H,26,31);4-7H,9H2,1-3H3;2-3,6-8H,4-5H2,1H3,(H,10,11)/t15?,21-,22+;12?,18-,19+;;6?,7-,8+.
What are the key properties of 2-[4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;(3aR,6aS)-2-methyl-5-(1H-pyrazol-5-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole;tert-butyl 4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?
2-[4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;(3aR,6aS)-2-methyl-5-(1H-pyrazol-5-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole;tert-butyl 4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 1576.02 g/mol, XLogP of 10.59, 8 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;(3aR,6aS)-2-methyl-5-(1H-pyrazol-5-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole;tert-butyl 4-[3-[(3aR,6aS)-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 157099706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
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