4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C79H107F6N19O9S — CID 158060684

About 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 158060684) has the molecular formula C79H107F6N19O9S and a molecular weight of 1612.90 g/mol. Its IUPAC name is 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• PubChem CID: 158060684
• Molecular Formula: C79H107F6N19O9S
• Molecular Weight: 1612.90 g/mol
• Exact Mass: 1611.81
• IUPAC Name: 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• SMILES: COC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCN(C5COC5)CC4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCN(S(=O)(=O)C(F)(F)F)CC4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(C3=C[C@@H]4CC[C@H](C3)N4CC(F)(F)F)cc(C3CCC(O)CC3)n2n1
• InChI: InChI=1S/C28H39N7O3.C26H34F3N7O4S.C25H34F3N5O2/c1-19(16-37-2)31-28-30-15-26-24(14-25(35(26)32-28)20-3-5-23(36)6-4-20)21-7-8-29-27(13-21)34-11-9-33(10-12-34)22-17-38-18-22;1-17(16-40-2)32-25-31-15-23-21(14-22(36(23)33-25)18-3-5-20(37)6-4-18)19-7-8-30-24(13-19)34-9-11-35(12-10-34)41(38,39)26(27,28)29;1-15(13-35-2)30-24-29-12-23-21(11-22(33(23)31-24)16-3-7-20(34)8-4-16)17-9-18-5-6-19(10-17)32(18)14-25(26,27)28/h7-8,13-15,19-20,22-23,36H,3-6,9-12,16-18H2,1-2H3,(H,31,32);7-8,13-15,17-18,20,37H,3-6,9-12,16H2,1-2H3,(H,32,33);9,11-12,15-16,18-20,34H,3-8,10,13-14H2,1-2H3,(H,30,31)/t19-,20?,23?;17-,18?,20?;15-,16?,18-,19+,20?/m000/s1
• InChIKey: FKPGHZAAUNJISZ-JYHAAOMWSA-N
• XLogP: 10.38
• TPSA: 300.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 23
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1612.90
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The IUPAC name of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 158060684) is 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is COC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCN(C5COC5)CC4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCN(S(=O)(=O)C(F)(F)F)CC4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(C3=C[C@@H]4CC[C@H](C3)N4CC(F)(F)F)cc(C3CCC(O)CC3)n2n1.

What is the InChIKey of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The InChIKey is FKPGHZAAUNJISZ-JYHAAOMWSA-N. The full InChI is InChI=1S/C28H39N7O3.C26H34F3N7O4S.C25H34F3N5O2/c1-19(16-37-2)31-28-30-15-26-24(14-25(35(26)32-28)20-3-5-23(36)6-4-20)21-7-8-29-27(13-21)34-11-9-33(10-12-34)22-17-38-18-22;1-17(16-40-2)32-25-31-15-23-21(14-22(36(23)33-25)18-3-5-20(37)6-4-18)19-7-8-30-24(13-19)34-9-11-35(12-10-34)41(38,39)26(27,28)29;1-15(13-35-2)30-24-29-12-23-21(11-22(33(23)31-24)16-3-7-20(34)8-4-16)17-9-18-5-6-19(10-17)32(18)14-25(26,27)28/h7-8,13-15,19-20,22-23,36H,3-6,9-12,16-18H2,1-2H3,(H,31,32);7-8,13-15,17-18,20,37H,3-6,9-12,16H2,1-2H3,(H,32,33);9,11-12,15-16,18-20,34H,3-8,10,13-14H2,1-2H3,(H,30,31)/t19-,20?,23?;17-,18?,20?;15-,16?,18-,19+,20?/m000/s1.

What are the key properties of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 1612.90 g/mol, XLogP of 10.38, 23 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 158060684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).