3-[4-[3-(5-fluoro-1H-pyrazol-4-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-(1H-imidazol-5-yl)-3,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine;N-[[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]acetamide;[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methylurea;N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
C92H88F16N38O4 — CID 159412055
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[4-[3-(5-fluoro-1H-pyrazol-4-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-(1H-imidazol-5-yl)-3,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine;N-[[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]acetamide;[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methylurea;N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1.CC(=O)NCC1CCCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1.CC1CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C(C)C(c2cnc[nH]2)O1.Fc1[nH]ncc1C1CCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1.NC(=O)NCC1CCCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C20H19F3N8O.C19H20F3N7O.C18H14F4N8.C18H19F3N8O.C17H16F3N7O/c1-11-8-30(12(2)18(32-11)13-5-24-10-28-13)16-3-4-25-19(29-16)14-6-27-17-7-26-15(9-31(14)17)20(21,22)23;1-12(30)24-7-13-3-2-6-28(10-13)16-4-5-23-18(27-16)14-8-26-17-9-25-15(11-29(14)17)19(20,21)22;19-16-11(5-26-28-16)10-2-4-29(8-10)14-1-3-23-17(27-14)12-6-25-15-7-24-13(9-30(12)15)18(20,21)22;19-18(20,21)13-10-29-12(7-25-15(29)8-24-13)16-23-4-3-14(27-16)28-5-1-2-11(9-28)6-26-17(22)30;1-10(28)24-11-3-5-26(8-11)14-2-4-21-16(25-14)12-6-23-15-7-22-13(9-27(12)15)17(18,19)20/h3-7,9-12,18H,8H2,1-2H3,(H,24,28);4-5,8-9,11,13H,2-3,6-7,10H2,1H3,(H,24,30);1,3,5-7,9-10H,2,4,8H2,(H,26,28);3-4,7-8,10-11H,1-2,5-6,9H2,(H3,22,26,30);2,4,6-7,9,11H,3,5,8H2,1H3,(H,24,28)
InChIKeyLORSWMYHKURUQA-UHFFFAOYSA-N
MW2093.95 g/mol
LogP12.91
Rot. Bonds17
About 3-[4-[3-(5-fluoro-1H-pyrazol-4-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-(1H-imidazol-5-yl)-3,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine;N-[[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]acetamide;[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methylurea;N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
3-[4-[3-(5-fluoro-1H-pyrazol-4-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-(1H-imidazol-5-yl)-3,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine;N-[[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]acetamide;[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methylurea;N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide (PubChem CID 159412055) has the molecular formula C92H88F16N38O4 and a molecular weight of 2093.95 g/mol. Its IUPAC name is 3-[4-[3-(5-fluoro-1H-pyrazol-4-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-(1H-imidazol-5-yl)-3,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine;N-[[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]acetamide;[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methylurea;N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide.
Molecular Properties
| Compound Name | 3-[4-[3-(5-fluoro-1H-pyrazol-4-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-(1H-imidazol-5-yl)-3,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine;N-[[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]acetamide;[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methylurea;N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide |
|---|---|
| PubChem CID | 159412055 |
| Molecular Formula | C92H88F16N38O4 |
| Molecular Weight | 2093.95 g/mol |
| Exact Mass | 2092.76 |
| IUPAC Name | 3-[4-[3-(5-fluoro-1H-pyrazol-4-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-(1H-imidazol-5-yl)-3,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine;N-[[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]acetamide;[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methylurea;N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide |
| SMILES | CC(=O)NC1CCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1.CC(=O)NCC1CCCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1.CC1CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C(C)C(c2cnc[nH]2)O1.Fc1[nH]ncc1C1CCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1.NC(=O)NCC1CCCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1 |
| InChI | InChI=1S/C20H19F3N8O.C19H20F3N7O.C18H14F4N8.C18H19F3N8O.C17H16F3N7O/c1-11-8-30(12(2)18(32-11)13-5-24-10-28-13)16-3-4-25-19(29-16)14-6-27-17-7-26-15(9-31(14)17)20(21,22)23;1-12(30)24-7-13-3-2-6-28(10-13)16-4-5-23-18(27-16)14-8-26-17-9-25-15(11-29(14)17)19(20,21)22;19-16-11(5-26-28-16)10-2-4-29(8-10)14-1-3-23-17(27-14)12-6-25-15-7-24-13(9-30(12)15)18(20,21)22;19-18(20,21)13-10-29-12(7-25-15(29)8-24-13)16-23-4-3-14(27-16)28-5-1-2-11(9-28)6-26-17(22)30;1-10(28)24-11-3-5-26(8-11)14-2-4-21-16(25-14)12-6-23-15-7-22-13(9-27(12)15)17(18,19)20/h3-7,9-12,18H,8H2,1-2H3,(H,24,28);4-5,8-9,11,13H,2-3,6-7,10H2,1H3,(H,24,30);1,3,5-7,9-10H,2,4,8H2,(H,26,28);3-4,7-8,10-11H,1-2,5-6,9H2,(H3,22,26,30);2,4,6-7,9,11H,3,5,8H2,1H3,(H,24,28) |
| InChIKey | LORSWMYHKURUQA-UHFFFAOYSA-N |
| XLogP | 12.91 |
| TPSA | 475.96 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 150 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2093.95 |
| LogP ≤ 5 | 12.91 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 36 |
Frequently Asked Questions
What is the IUPAC name of 3-[4-[3-(5-fluoro-1H-pyrazol-4-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-(1H-imidazol-5-yl)-3,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine;N-[[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]acetamide;[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methylurea;N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 3-[4-[3-(5-fluoro-1H-pyrazol-4-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-(1H-imidazol-5-yl)-3,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine;N-[[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]acetamide;[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methylurea;N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide (CID 159412055) is 3-[4-[3-(5-fluoro-1H-pyrazol-4-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-(1H-imidazol-5-yl)-3,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine;N-[[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]acetamide;[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methylurea;N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 3-[4-[3-(5-fluoro-1H-pyrazol-4-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-(1H-imidazol-5-yl)-3,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine;N-[[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]acetamide;[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methylurea;N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 3-[4-[3-(5-fluoro-1H-pyrazol-4-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-(1H-imidazol-5-yl)-3,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine;N-[[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]acetamide;[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methylurea;N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide is CC(=O)NC1CCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1.CC(=O)NCC1CCCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1.CC1CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C(C)C(c2cnc[nH]2)O1.Fc1[nH]ncc1C1CCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1.NC(=O)NCC1CCCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1.
What is the InChIKey of 3-[4-[3-(5-fluoro-1H-pyrazol-4-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-(1H-imidazol-5-yl)-3,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine;N-[[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]acetamide;[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methylurea;N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is LORSWMYHKURUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N8O.C19H20F3N7O.C18H14F4N8.C18H19F3N8O.C17H16F3N7O/c1-11-8-30(12(2)18(32-11)13-5-24-10-28-13)16-3-4-25-19(29-16)14-6-27-17-7-26-15(9-31(14)17)20(21,22)23;1-12(30)24-7-13-3-2-6-28(10-13)16-4-5-23-18(27-16)14-8-26-17-9-25-15(11-29(14)17)19(20,21)22;19-16-11(5-26-28-16)10-2-4-29(8-10)14-1-3-23-17(27-14)12-6-25-15-7-24-13(9-30(12)15)18(20,21)22;19-18(20,21)13-10-29-12(7-25-15(29)8-24-13)16-23-4-3-14(27-16)28-5-1-2-11(9-28)6-26-17(22)30;1-10(28)24-11-3-5-26(8-11)14-2-4-21-16(25-14)12-6-23-15-7-22-13(9-27(12)15)17(18,19)20/h3-7,9-12,18H,8H2,1-2H3,(H,24,28);4-5,8-9,11,13H,2-3,6-7,10H2,1H3,(H,24,30);1,3,5-7,9-10H,2,4,8H2,(H,26,28);3-4,7-8,10-11H,1-2,5-6,9H2,(H3,22,26,30);2,4,6-7,9,11H,3,5,8H2,1H3,(H,24,28).
What are the key properties of 3-[4-[3-(5-fluoro-1H-pyrazol-4-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-(1H-imidazol-5-yl)-3,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine;N-[[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]acetamide;[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methylurea;N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide?
3-[4-[3-(5-fluoro-1H-pyrazol-4-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-(1H-imidazol-5-yl)-3,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine;N-[[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]acetamide;[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methylurea;N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 2093.95 g/mol, XLogP of 12.91, 17 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(5-fluoro-1H-pyrazol-4-yl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-(1H-imidazol-5-yl)-3,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine;N-[[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methyl]acetamide;[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methylurea;N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 159412055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159412055 — identifiers, structure, computed properties (public domain)
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