[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propan-1-one;2-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(oxetan-3-yl)propan-1-one;methane

C84H119F6N19O9 — CID 157261826

About [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propan-1-one;2-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(oxetan-3-yl)propan-1-one;methane

[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propan-1-one;2-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(oxetan-3-yl)propan-1-one;methane (PubChem CID 157261826) has the molecular formula C84H119F6N19O9 and a molecular weight of 1652.99 g/mol. Its IUPAC name is [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propan-1-one;2-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(oxetan-3-yl)propan-1-one;methane.

Molecular Properties

• Compound Name: [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propan-1-one;2-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(oxetan-3-yl)propan-1-one;methane
• PubChem CID: 157261826
• Molecular Formula: C84H119F6N19O9
• Molecular Weight: 1652.99 g/mol
• Exact Mass: 1651.93
• IUPAC Name: [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propan-1-one;2-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(oxetan-3-yl)propan-1-one;methane
• SMILES: C.COC[C@H](C)Nc1ncc2c(C3CCC(C(=O)N4CCN(C)CC4)CC3)cc(C3CCC(O)CC3)n2n1.C[C@@H](CC(F)(F)F)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)C4COC4)c3)cc(C3CCC(C)(O)CC3)n2n1.C[C@@H](CC(F)(F)F)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CC5(COC5)C4)c3)cc(C3CCC(O)CC3)n2n1
• InChI: InChI=1S/C28H36F3N7O3.C28H44N6O3.C27H35F3N6O3.CH4/c1-17(9-28(29,30)31)34-25-32-11-23-21(8-22(38(23)35-25)18-4-6-20(39)7-5-18)19-10-33-37(12-19)26(2,3)24(40)36-13-27(14-36)15-41-16-27;1-19(18-37-3)30-28-29-17-26-24(16-25(34(26)31-28)21-8-10-23(35)11-9-21)20-4-6-22(7-5-20)27(36)33-14-12-32(2)13-15-33;1-16(10-27(28,29)30)33-24-31-12-22-20(9-21(36(22)34-24)17-5-7-26(4,38)8-6-17)18-11-32-35(13-18)25(2,3)23(37)19-14-39-15-19;/h8,10-12,17-18,20,39H,4-7,9,13-16H2,1-3H3,(H,34,35);16-17,19-23,35H,4-15,18H2,1-3H3,(H,30,31);9,11-13,16-17,19,38H,5-8,10,14-15H2,1-4H3,(H,33,34);1H4/t17-,18?,20?;19-,20?,21?,22?,23?;16-,17?,26?;/m000./s1
• InChIKey: AXNXUYTVAUBSKL-UYBOLIFWSA-N
• XLogP: 12.54
• TPSA: 311.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1652.99
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propan-1-one;2-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(oxetan-3-yl)propan-1-one;methane?

The IUPAC name of [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propan-1-one;2-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(oxetan-3-yl)propan-1-one;methane (CID 157261826) is [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propan-1-one;2-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(oxetan-3-yl)propan-1-one;methane.

What is the SMILES notation for [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propan-1-one;2-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(oxetan-3-yl)propan-1-one;methane?

The canonical SMILES for [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propan-1-one;2-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(oxetan-3-yl)propan-1-one;methane is C.COC[C@H](C)Nc1ncc2c(C3CCC(C(=O)N4CCN(C)CC4)CC3)cc(C3CCC(O)CC3)n2n1.C[C@@H](CC(F)(F)F)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)C4COC4)c3)cc(C3CCC(C)(O)CC3)n2n1.C[C@@H](CC(F)(F)F)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CC5(COC5)C4)c3)cc(C3CCC(O)CC3)n2n1.

What is the InChIKey of [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propan-1-one;2-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(oxetan-3-yl)propan-1-one;methane?

The InChIKey is AXNXUYTVAUBSKL-UYBOLIFWSA-N. The full InChI is InChI=1S/C28H36F3N7O3.C28H44N6O3.C27H35F3N6O3.CH4/c1-17(9-28(29,30)31)34-25-32-11-23-21(8-22(38(23)35-25)18-4-6-20(39)7-5-18)19-10-33-37(12-19)26(2,3)24(40)36-13-27(14-36)15-41-16-27;1-19(18-37-3)30-28-29-17-26-24(16-25(34(26)31-28)21-8-10-23(35)11-9-21)20-4-6-22(7-5-20)27(36)33-14-12-32(2)13-15-33;1-16(10-27(28,29)30)33-24-31-12-22-20(9-21(36(22)34-24)17-5-7-26(4,38)8-6-17)18-11-32-35(13-18)25(2,3)23(37)19-14-39-15-19;/h8,10-12,17-18,20,39H,4-7,9,13-16H2,1-3H3,(H,34,35);16-17,19-23,35H,4-15,18H2,1-3H3,(H,30,31);9,11-13,16-17,19,38H,5-8,10,14-15H2,1-4H3,(H,33,34);1H4/t17-,18?,20?;19-,20?,21?,22?,23?;16-,17?,26?;/m000./s1.

What are the key properties of [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propan-1-one;2-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(oxetan-3-yl)propan-1-one;methane?

[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propan-1-one;2-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(oxetan-3-yl)propan-1-one;methane has a molecular weight of 1652.99 g/mol, XLogP of 12.54, 22 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone;2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propan-1-one;2-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(oxetan-3-yl)propan-1-one;methane is sourced from PubChem (CID 157261826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).