5-[(1S,5R)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;tert-butyl (1R,5S)-3-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(2-methyl-1-morpholin-4-ylpropan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C79H114F3N17O7 — CID 161151662

About 5-[(1S,5R)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;tert-butyl (1R,5S)-3-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(2-methyl-1-morpholin-4-ylpropan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

5-[(1S,5R)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;tert-butyl (1R,5S)-3-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(2-methyl-1-morpholin-4-ylpropan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 161151662) has the molecular formula C79H114F3N17O7 and a molecular weight of 1470.89 g/mol. Its IUPAC name is 5-[(1S,5R)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;tert-butyl (1R,5S)-3-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(2-methyl-1-morpholin-4-ylpropan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 5-[(1S,5R)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;tert-butyl (1R,5S)-3-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(2-methyl-1-morpholin-4-ylpropan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• PubChem CID: 161151662
• Molecular Formula: C79H114F3N17O7
• Molecular Weight: 1470.89 g/mol
• Exact Mass: 1469.90
• IUPAC Name: 5-[(1S,5R)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;tert-butyl (1R,5S)-3-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(2-methyl-1-morpholin-4-ylpropan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• SMILES: COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)CN4CCOCC4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(C3=C[C@@H]4CC[C@H](C3)N4)cc(C3CCC(C)CC3)n2n1.C[C@@H](CC(F)(F)F)Nc1ncc2c(C3=C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)cc(C3CCC(O)CC3)n2n1
• InChI: InChI=1S/C28H38F3N5O3.C27H41N7O3.C24H35N5O/c1-16(14-28(29,30)31)33-25-32-15-24-22(13-23(36(24)34-25)17-5-9-21(37)10-6-17)18-11-19-7-8-20(12-18)35(19)26(38)39-27(2,3)4;1-19(17-36-4)30-26-28-15-25-23(13-24(34(25)31-26)20-5-7-22(35)8-6-20)21-14-29-33(16-21)27(2,3)18-32-9-11-37-12-10-32;1-15-4-6-17(7-5-15)22-12-21(18-10-19-8-9-20(11-18)27-19)23-13-25-24(28-29(22)23)26-16(2)14-30-3/h11,13,15-17,19-21,37H,5-10,12,14H2,1-4H3,(H,33,34);13-16,19-20,22,35H,5-12,17-18H2,1-4H3,(H,30,31);10,12-13,15-17,19-20,27H,4-9,11,14H2,1-3H3,(H,26,28)/t16-,17?,19+,20-,21?;19-,20?,22?;15?,16-,17?,19-,20+/m000/s1
• InChIKey: UOTLFNMSAJHMAC-UIIVOONYSA-N
• XLogP: 13.56
• TPSA: 257.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1470.89
LogP ≤ 5	13.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5R)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;tert-butyl (1R,5S)-3-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(2-methyl-1-morpholin-4-ylpropan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The IUPAC name of 5-[(1S,5R)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;tert-butyl (1R,5S)-3-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(2-methyl-1-morpholin-4-ylpropan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 161151662) is 5-[(1S,5R)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;tert-butyl (1R,5S)-3-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(2-methyl-1-morpholin-4-ylpropan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

What is the SMILES notation for 5-[(1S,5R)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;tert-butyl (1R,5S)-3-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(2-methyl-1-morpholin-4-ylpropan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The canonical SMILES for 5-[(1S,5R)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;tert-butyl (1R,5S)-3-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(2-methyl-1-morpholin-4-ylpropan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)CN4CCOCC4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(C3=C[C@@H]4CC[C@H](C3)N4)cc(C3CCC(C)CC3)n2n1.C[C@@H](CC(F)(F)F)Nc1ncc2c(C3=C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)cc(C3CCC(O)CC3)n2n1.

What is the InChIKey of 5-[(1S,5R)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;tert-butyl (1R,5S)-3-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(2-methyl-1-morpholin-4-ylpropan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The InChIKey is UOTLFNMSAJHMAC-UIIVOONYSA-N. The full InChI is InChI=1S/C28H38F3N5O3.C27H41N7O3.C24H35N5O/c1-16(14-28(29,30)31)33-25-32-15-24-22(13-23(36(24)34-25)17-5-9-21(37)10-6-17)18-11-19-7-8-20(12-18)35(19)26(38)39-27(2,3)4;1-19(17-36-4)30-26-28-15-25-23(13-24(34(25)31-26)20-5-7-22(35)8-6-20)21-14-29-33(16-21)27(2,3)18-32-9-11-37-12-10-32;1-15-4-6-17(7-5-15)22-12-21(18-10-19-8-9-20(11-18)27-19)23-13-25-24(28-29(22)23)26-16(2)14-30-3/h11,13,15-17,19-21,37H,5-10,12,14H2,1-4H3,(H,33,34);13-16,19-20,22,35H,5-12,17-18H2,1-4H3,(H,30,31);10,12-13,15-17,19-20,27H,4-9,11,14H2,1-3H3,(H,26,28)/t16-,17?,19+,20-,21?;19-,20?,22?;15?,16-,17?,19-,20+/m000/s1.

What are the key properties of 5-[(1S,5R)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;tert-butyl (1R,5S)-3-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(2-methyl-1-morpholin-4-ylpropan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

5-[(1S,5R)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;tert-butyl (1R,5S)-3-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(2-methyl-1-morpholin-4-ylpropan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 1470.89 g/mol, XLogP of 13.56, 20 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S,5R)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;tert-butyl (1R,5S)-3-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(2-methyl-1-morpholin-4-ylpropan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 161151662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).