4-[5-(1-cyclobutylpyrazol-4-yl)-2-[1-(oxetan-3-yl)propan-2-ylamino]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]-1-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylpropan-1-one;4-[5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C82H117F3N18O8 — CID 159694866

About 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[1-(oxetan-3-yl)propan-2-ylamino]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]-1-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylpropan-1-one;4-[5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[5-(1-cyclobutylpyrazol-4-yl)-2-[1-(oxetan-3-yl)propan-2-ylamino]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]-1-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylpropan-1-one;4-[5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 159694866) has the molecular formula C82H117F3N18O8 and a molecular weight of 1539.95 g/mol. Its IUPAC name is 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[1-(oxetan-3-yl)propan-2-ylamino]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]-1-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylpropan-1-one;4-[5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[1-(oxetan-3-yl)propan-2-ylamino]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]-1-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylpropan-1-one;4-[5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• PubChem CID: 159694866
• Molecular Formula: C82H117F3N18O8
• Molecular Weight: 1539.95 g/mol
• Exact Mass: 1538.93
• IUPAC Name: 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[1-(oxetan-3-yl)propan-2-ylamino]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]-1-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylpropan-1-one;4-[5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• SMILES: C=C(C1CCC(c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)CC1)N1CCOCC1.CC(CC1COC1)Nc1ncc2c(-c3cnn(C4CCC4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCC(C)(O)CC4)c3)cc(C3CCC(O)CC3)n2n1
• InChI: InChI=1S/C29H43N7O4.C28H40F3N5O2.C25H34N6O2/c1-19(18-40-5)32-27-30-16-25-23(14-24(36(25)33-27)20-6-8-22(37)9-7-20)21-15-31-35(17-21)28(2,3)26(38)34-12-10-29(4,39)11-13-34;1-18(16-28(29,30)31)33-27-32-17-26-24(15-25(36(26)34-27)22-7-9-23(37)10-8-22)21-5-3-20(4-6-21)19(2)35-11-13-38-14-12-35;1-16(9-17-14-33-15-17)28-25-26-12-24-22(19-11-27-30(13-19)20-3-2-4-20)10-23(31(24)29-25)18-5-7-21(32)8-6-18/h14-17,19-20,22,37,39H,6-13,18H2,1-5H3,(H,32,33);15,17-18,20-23,37H,2-14,16H2,1H3,(H,33,34);10-13,16-18,20-21,32H,2-9,14-15H2,1H3,(H,28,29)/t19-,20?,22?;18-,20?,21?,22?,23?;/m00./s1
• InChIKey: MWWMHHOYLAMSED-NVCUDTBBSA-N
• XLogP: 12.96
• TPSA: 294.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1539.95
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[1-(oxetan-3-yl)propan-2-ylamino]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]-1-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylpropan-1-one;4-[5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The IUPAC name of 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[1-(oxetan-3-yl)propan-2-ylamino]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]-1-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylpropan-1-one;4-[5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 159694866) is 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[1-(oxetan-3-yl)propan-2-ylamino]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]-1-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylpropan-1-one;4-[5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[1-(oxetan-3-yl)propan-2-ylamino]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]-1-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylpropan-1-one;4-[5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[1-(oxetan-3-yl)propan-2-ylamino]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]-1-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylpropan-1-one;4-[5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is C=C(C1CCC(c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)CC1)N1CCOCC1.CC(CC1COC1)Nc1ncc2c(-c3cnn(C4CCC4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCC(C)(O)CC4)c3)cc(C3CCC(O)CC3)n2n1.

What is the InChIKey of 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[1-(oxetan-3-yl)propan-2-ylamino]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]-1-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylpropan-1-one;4-[5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The InChIKey is MWWMHHOYLAMSED-NVCUDTBBSA-N. The full InChI is InChI=1S/C29H43N7O4.C28H40F3N5O2.C25H34N6O2/c1-19(18-40-5)32-27-30-16-25-23(14-24(36(25)33-27)20-6-8-22(37)9-7-20)21-15-31-35(17-21)28(2,3)26(38)34-12-10-29(4,39)11-13-34;1-18(16-28(29,30)31)33-27-32-17-26-24(15-25(36(26)34-27)22-7-9-23(37)10-8-22)21-5-3-20(4-6-21)19(2)35-11-13-38-14-12-35;1-16(9-17-14-33-15-17)28-25-26-12-24-22(19-11-27-30(13-19)20-3-2-4-20)10-23(31(24)29-25)18-5-7-21(32)8-6-18/h14-17,19-20,22,37,39H,6-13,18H2,1-5H3,(H,32,33);15,17-18,20-23,37H,2-14,16H2,1H3,(H,33,34);10-13,16-18,20-21,32H,2-9,14-15H2,1H3,(H,28,29)/t19-,20?,22?;18-,20?,21?,22?,23?;/m00./s1.

What are the key properties of 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[1-(oxetan-3-yl)propan-2-ylamino]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]-1-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylpropan-1-one;4-[5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

4-[5-(1-cyclobutylpyrazol-4-yl)-2-[1-(oxetan-3-yl)propan-2-ylamino]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]-1-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylpropan-1-one;4-[5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 1539.95 g/mol, XLogP of 12.96, 22 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(1-cyclobutylpyrazol-4-yl)-2-[1-(oxetan-3-yl)propan-2-ylamino]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]-1-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylpropan-1-one;4-[5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 159694866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).