4-[5-[(1R,5S)-3-bicyclo[3.2.1]oct-2-enyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)propan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
C82H107F3N20O6S — CID 158711882
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[5-[(1R,5S)-3-bicyclo[3.2.1]oct-2-enyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)propan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCc5nc(C)[nH]c5C4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCc5sc(C)nc5C4)c3)cc(C3CCC(O)CC3)n2n1.C[C@@H](CC(F)(F)F)Nc1ncc2c(C3=C[C@@H]4CC[C@H](C3)C4)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C30H40N8O3S.C28H36N8O2.C24H31F3N4O/c1-18(17-41-5)33-29-31-14-26-23(12-25(38(26)35-29)20-6-8-22(39)9-7-20)21-13-32-37(15-21)30(3,4)28(40)36-11-10-27-24(16-36)34-19(2)42-27;1-17(16-38-3)31-28-30-14-26-22(13-25(36(26)34-28)19-4-6-21(37)7-5-19)20-8-10-29-27(12-20)35-11-9-23-24(15-35)33-18(2)32-23;1-14(12-24(25,26)27)29-23-28-13-22-20(18-9-15-2-3-16(8-15)10-18)11-21(31(22)30-23)17-4-6-19(32)7-5-17/h12-15,18,20,22,39H,6-11,16-17H2,1-5H3,(H,33,35);8,10,12-14,17,19,21,37H,4-7,9,11,15-16H2,1-3H3,(H,31,34)(H,32,33);9,11,13-17,19,32H,2-8,10,12H2,1H3,(H,29,30)/t18-,20?,22?;17-,19?,21?;14-,15+,16-,17?,19?/m000/s1
InChIKeyIIVCHNGUZVVVQA-NTYICATDSA-N
MW1557.95 g/mol
LogP13.70
Rot. Bonds20
About 4-[5-[(1R,5S)-3-bicyclo[3.2.1]oct-2-enyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)propan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
4-[5-[(1R,5S)-3-bicyclo[3.2.1]oct-2-enyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)propan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 158711882) has the molecular formula C82H107F3N20O6S and a molecular weight of 1557.95 g/mol. Its IUPAC name is 4-[5-[(1R,5S)-3-bicyclo[3.2.1]oct-2-enyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)propan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.
Molecular Properties
| Compound Name | 4-[5-[(1R,5S)-3-bicyclo[3.2.1]oct-2-enyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)propan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol |
|---|---|
| PubChem CID | 158711882 |
| Molecular Formula | C82H107F3N20O6S |
| Molecular Weight | 1557.95 g/mol |
| Exact Mass | 1556.84 |
| IUPAC Name | 4-[5-[(1R,5S)-3-bicyclo[3.2.1]oct-2-enyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)propan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol |
| SMILES | COC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCc5nc(C)[nH]c5C4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCc5sc(C)nc5C4)c3)cc(C3CCC(O)CC3)n2n1.C[C@@H](CC(F)(F)F)Nc1ncc2c(C3=C[C@@H]4CC[C@H](C3)C4)cc(C3CCC(O)CC3)n2n1 |
| InChI | InChI=1S/C30H40N8O3S.C28H36N8O2.C24H31F3N4O/c1-18(17-41-5)33-29-31-14-26-23(12-25(38(26)35-29)20-6-8-22(39)9-7-20)21-13-32-37(15-21)30(3,4)28(40)36-11-10-27-24(16-36)34-19(2)42-27;1-17(16-38-3)31-28-30-14-26-22(13-25(36(26)34-28)19-4-6-21(37)7-5-19)20-8-10-29-27(12-20)35-11-9-23-24(15-35)33-18(2)32-23;1-14(12-24(25,26)27)29-23-28-13-22-20(18-9-15-2-3-16(8-15)10-18)11-21(31(22)30-23)17-4-6-19(32)7-5-17/h12-15,18,20,22,39H,6-11,16-17H2,1-5H3,(H,33,35);8,10,12-14,17,19,21,37H,4-7,9,11,15-16H2,1-3H3,(H,31,34)(H,32,33);9,11,13-17,19,32H,2-8,10,12H2,1H3,(H,29,30)/t18-,20?,22?;17-,19?,21?;14-,15+,16-,17?,19?/m000/s1 |
| InChIKey | IIVCHNGUZVVVQA-NTYICATDSA-N |
| XLogP | 13.70 |
| TPSA | 301.64 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 112 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1557.95 |
| LogP ≤ 5 | 13.70 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 25 |
Frequently Asked Questions
What is the IUPAC name of 4-[5-[(1R,5S)-3-bicyclo[3.2.1]oct-2-enyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)propan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[5-[(1R,5S)-3-bicyclo[3.2.1]oct-2-enyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)propan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 158711882) is 4-[5-[(1R,5S)-3-bicyclo[3.2.1]oct-2-enyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)propan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[5-[(1R,5S)-3-bicyclo[3.2.1]oct-2-enyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)propan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-[(1R,5S)-3-bicyclo[3.2.1]oct-2-enyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)propan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is COC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCc5nc(C)[nH]c5C4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCc5sc(C)nc5C4)c3)cc(C3CCC(O)CC3)n2n1.C[C@@H](CC(F)(F)F)Nc1ncc2c(C3=C[C@@H]4CC[C@H](C3)C4)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 4-[5-[(1R,5S)-3-bicyclo[3.2.1]oct-2-enyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)propan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is IIVCHNGUZVVVQA-NTYICATDSA-N. The full InChI is InChI=1S/C30H40N8O3S.C28H36N8O2.C24H31F3N4O/c1-18(17-41-5)33-29-31-14-26-23(12-25(38(26)35-29)20-6-8-22(39)9-7-20)21-13-32-37(15-21)30(3,4)28(40)36-11-10-27-24(16-36)34-19(2)42-27;1-17(16-38-3)31-28-30-14-26-22(13-25(36(26)34-28)19-4-6-21(37)7-5-19)20-8-10-29-27(12-20)35-11-9-23-24(15-35)33-18(2)32-23;1-14(12-24(25,26)27)29-23-28-13-22-20(18-9-15-2-3-16(8-15)10-18)11-21(31(22)30-23)17-4-6-19(32)7-5-17/h12-15,18,20,22,39H,6-11,16-17H2,1-5H3,(H,33,35);8,10,12-14,17,19,21,37H,4-7,9,11,15-16H2,1-3H3,(H,31,34)(H,32,33);9,11,13-17,19,32H,2-8,10,12H2,1H3,(H,29,30)/t18-,20?,22?;17-,19?,21?;14-,15+,16-,17?,19?/m000/s1.
What are the key properties of 4-[5-[(1R,5S)-3-bicyclo[3.2.1]oct-2-enyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)propan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[5-[(1R,5S)-3-bicyclo[3.2.1]oct-2-enyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)propan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 1557.95 g/mol, XLogP of 13.70, 20 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1R,5S)-3-bicyclo[3.2.1]oct-2-enyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)propan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 158711882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158711882 — identifiers, structure, computed properties (public domain)
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