N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-ethylpyrrole-2-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-ethyl-1,2-thiazole-5-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(1-fluoroethyl)pyrazole-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methylthiophene-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-ethyl-1,2-thiazole-5-carboxamide
C92H72F11N19O15S3 — CID 159942626
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-ethylpyrrole-2-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-ethyl-1,2-thiazole-5-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(1-fluoroethyl)pyrazole-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methylthiophene-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-ethyl-1,2-thiazole-5-carboxamide
SMILESCCc1cnsc1C(=O)Nc1ccc(-c2cc3c(cc2C)OC(F)(F)O3)cn1.CCc1cnsc1C(=O)Nc1cnc(-c2cc3c(cc2C)OC(F)(F)O3)cn1.CCn1cccc1C(=O)Nc1cnc(-c2cc3c(cc2C)OC(F)(F)O3)cn1.Cc1cc2c(cc1-c1cnc(NC(=O)c3ccnn3C(C)F)cn1)OC(F)(F)O2.Cc1cscc1C(=O)Nc1cnc(-c2cc3c(cc2C)OC(F)(F)O3)cn1
InChIInChI=1S/C19H16F2N4O3.C19H15F2N3O3S.C18H14F3N5O3.C18H14F2N4O3S.C18H13F2N3O3S/c1-3-25-6-4-5-14(25)18(26)24-17-10-22-13(9-23-17)12-8-16-15(7-11(12)2)27-19(20,21)28-16;1-3-11-9-23-28-17(11)18(25)24-16-5-4-12(8-22-16)13-7-15-14(6-10(13)2)26-19(20,21)27-15;1-9-5-14-15(29-18(20,21)28-14)6-11(9)12-7-23-16(8-22-12)25-17(27)13-3-4-24-26(13)10(2)19;1-3-10-6-23-28-16(10)17(25)24-15-8-21-12(7-22-15)11-5-14-13(4-9(11)2)26-18(19,20)27-14;1-9-3-14-15(26-18(19,20)25-14)4-11(9)13-5-22-16(6-21-13)23-17(24)12-8-27-7-10(12)2/h4-10H,3H2,1-2H3,(H,23,24,26);4-9H,3H2,1-2H3,(H,22,24,25);3-8,10H,1-2H3,(H,23,25,27);4-8H,3H2,1-2H3,(H,22,24,25);3-8H,1-2H3,(H,22,23,24)
InChIKeyOBBPADVOZMCBAK-UHFFFAOYSA-N
MW1988.88 g/mol
LogP20.65
Rot. Bonds19
About N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-ethylpyrrole-2-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-ethyl-1,2-thiazole-5-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(1-fluoroethyl)pyrazole-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methylthiophene-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-ethyl-1,2-thiazole-5-carboxamide
N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-ethylpyrrole-2-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-ethyl-1,2-thiazole-5-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(1-fluoroethyl)pyrazole-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methylthiophene-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-ethyl-1,2-thiazole-5-carboxamide (PubChem CID 159942626) has the molecular formula C92H72F11N19O15S3 and a molecular weight of 1988.88 g/mol. Its IUPAC name is N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-ethylpyrrole-2-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-ethyl-1,2-thiazole-5-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(1-fluoroethyl)pyrazole-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methylthiophene-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-ethyl-1,2-thiazole-5-carboxamide.
Molecular Properties
| Compound Name | N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-ethylpyrrole-2-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-ethyl-1,2-thiazole-5-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(1-fluoroethyl)pyrazole-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methylthiophene-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-ethyl-1,2-thiazole-5-carboxamide |
|---|---|
| PubChem CID | 159942626 |
| Molecular Formula | C92H72F11N19O15S3 |
| Molecular Weight | 1988.88 g/mol |
| Exact Mass | 1987.44 |
| IUPAC Name | N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-ethylpyrrole-2-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-ethyl-1,2-thiazole-5-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(1-fluoroethyl)pyrazole-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methylthiophene-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-ethyl-1,2-thiazole-5-carboxamide |
| SMILES | CCc1cnsc1C(=O)Nc1ccc(-c2cc3c(cc2C)OC(F)(F)O3)cn1.CCc1cnsc1C(=O)Nc1cnc(-c2cc3c(cc2C)OC(F)(F)O3)cn1.CCn1cccc1C(=O)Nc1cnc(-c2cc3c(cc2C)OC(F)(F)O3)cn1.Cc1cc2c(cc1-c1cnc(NC(=O)c3ccnn3C(C)F)cn1)OC(F)(F)O2.Cc1cscc1C(=O)Nc1cnc(-c2cc3c(cc2C)OC(F)(F)O3)cn1 |
| InChI | InChI=1S/C19H16F2N4O3.C19H15F2N3O3S.C18H14F3N5O3.C18H14F2N4O3S.C18H13F2N3O3S/c1-3-25-6-4-5-14(25)18(26)24-17-10-22-13(9-23-17)12-8-16-15(7-11(12)2)27-19(20,21)28-16;1-3-11-9-23-28-17(11)18(25)24-16-5-4-12(8-22-16)13-7-15-14(6-10(13)2)26-19(20,21)27-15;1-9-5-14-15(29-18(20,21)28-14)6-11(9)12-7-23-16(8-22-12)25-17(27)13-3-4-24-26(13)10(2)19;1-3-10-6-23-28-16(10)17(25)24-15-8-21-12(7-22-15)11-5-14-13(4-9(11)2)26-18(19,20)27-14;1-9-3-14-15(26-18(19,20)25-14)4-11(9)13-5-22-16(6-21-13)23-17(24)12-8-27-7-10(12)2/h4-10H,3H2,1-2H3,(H,23,24,26);4-9H,3H2,1-2H3,(H,22,24,25);3-8,10H,1-2H3,(H,23,25,27);4-8H,3H2,1-2H3,(H,22,24,25);3-8H,1-2H3,(H,22,23,24) |
| InChIKey | OBBPADVOZMCBAK-UHFFFAOYSA-N |
| XLogP | 20.65 |
| TPSA | 402.34 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 140 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1988.88 |
| LogP ≤ 5 | 20.65 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 32 |
Frequently Asked Questions
What is the IUPAC name of N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-ethylpyrrole-2-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-ethyl-1,2-thiazole-5-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(1-fluoroethyl)pyrazole-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methylthiophene-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-ethyl-1,2-thiazole-5-carboxamide?
The IUPAC name of N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-ethylpyrrole-2-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-ethyl-1,2-thiazole-5-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(1-fluoroethyl)pyrazole-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methylthiophene-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-ethyl-1,2-thiazole-5-carboxamide (CID 159942626) is N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-ethylpyrrole-2-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-ethyl-1,2-thiazole-5-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(1-fluoroethyl)pyrazole-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methylthiophene-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-ethyl-1,2-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-ethylpyrrole-2-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-ethyl-1,2-thiazole-5-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(1-fluoroethyl)pyrazole-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methylthiophene-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-ethyl-1,2-thiazole-5-carboxamide?
The canonical SMILES for N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-ethylpyrrole-2-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-ethyl-1,2-thiazole-5-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(1-fluoroethyl)pyrazole-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methylthiophene-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-ethyl-1,2-thiazole-5-carboxamide is CCc1cnsc1C(=O)Nc1ccc(-c2cc3c(cc2C)OC(F)(F)O3)cn1.CCc1cnsc1C(=O)Nc1cnc(-c2cc3c(cc2C)OC(F)(F)O3)cn1.CCn1cccc1C(=O)Nc1cnc(-c2cc3c(cc2C)OC(F)(F)O3)cn1.Cc1cc2c(cc1-c1cnc(NC(=O)c3ccnn3C(C)F)cn1)OC(F)(F)O2.Cc1cscc1C(=O)Nc1cnc(-c2cc3c(cc2C)OC(F)(F)O3)cn1.
What is the InChIKey of N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-ethylpyrrole-2-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-ethyl-1,2-thiazole-5-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(1-fluoroethyl)pyrazole-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methylthiophene-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-ethyl-1,2-thiazole-5-carboxamide?
The InChIKey is OBBPADVOZMCBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O3.C19H15F2N3O3S.C18H14F3N5O3.C18H14F2N4O3S.C18H13F2N3O3S/c1-3-25-6-4-5-14(25)18(26)24-17-10-22-13(9-23-17)12-8-16-15(7-11(12)2)27-19(20,21)28-16;1-3-11-9-23-28-17(11)18(25)24-16-5-4-12(8-22-16)13-7-15-14(6-10(13)2)26-19(20,21)27-15;1-9-5-14-15(29-18(20,21)28-14)6-11(9)12-7-23-16(8-22-12)25-17(27)13-3-4-24-26(13)10(2)19;1-3-10-6-23-28-16(10)17(25)24-15-8-21-12(7-22-15)11-5-14-13(4-9(11)2)26-18(19,20)27-14;1-9-3-14-15(26-18(19,20)25-14)4-11(9)13-5-22-16(6-21-13)23-17(24)12-8-27-7-10(12)2/h4-10H,3H2,1-2H3,(H,23,24,26);4-9H,3H2,1-2H3,(H,22,24,25);3-8,10H,1-2H3,(H,23,25,27);4-8H,3H2,1-2H3,(H,22,24,25);3-8H,1-2H3,(H,22,23,24).
What are the key properties of N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-ethylpyrrole-2-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-ethyl-1,2-thiazole-5-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(1-fluoroethyl)pyrazole-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methylthiophene-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-ethyl-1,2-thiazole-5-carboxamide?
N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-ethylpyrrole-2-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-ethyl-1,2-thiazole-5-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(1-fluoroethyl)pyrazole-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methylthiophene-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-ethyl-1,2-thiazole-5-carboxamide has a molecular weight of 1988.88 g/mol, XLogP of 20.65, 19 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-ethylpyrrole-2-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-ethyl-1,2-thiazole-5-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(1-fluoroethyl)pyrazole-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methylthiophene-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-ethyl-1,2-thiazole-5-carboxamide is sourced from PubChem (CID 159942626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159942626 — identifiers, structure, computed properties (public domain)
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