[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-4,4-difluoropyrrolidin-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-4,4-difluoro-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-4,4-difluoropyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride

C57H64Cl4F6N18O7 — CID 167660171

About [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-4,4-difluoropyrrolidin-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-4,4-difluoro-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-4,4-difluoropyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride

[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-4,4-difluoropyrrolidin-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-4,4-difluoro-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-4,4-difluoropyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride (PubChem CID 167660171) has the molecular formula C57H64Cl4F6N18O7 and a molecular weight of 1369.06 g/mol. Its IUPAC name is [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-4,4-difluoropyrrolidin-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-4,4-difluoro-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-4,4-difluoropyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride.

Molecular Properties

• Compound Name: [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-4,4-difluoropyrrolidin-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-4,4-difluoro-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-4,4-difluoropyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride
• PubChem CID: 167660171
• Molecular Formula: C57H64Cl4F6N18O7
• Molecular Weight: 1369.06 g/mol
• Exact Mass: 1366.39
• IUPAC Name: [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-4,4-difluoropyrrolidin-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-4,4-difluoro-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-4,4-difluoropyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride
• SMILES: COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CC(F)(F)C[C@H]4CO)c4cccn4n3)c2)cc(C)c1C.Cl.Clc1nc(Cl)c2cccn2n1.OC[C@@H]1CC(F)(F)CN1.OC[C@@H]1CC(F)(F)CN1c1nc(Cl)nn2cccc12
• InChI: InChI=1S/C23H25F2N7O2.C12H15N3O3.C11H11ClF2N4O.C6H3Cl2N3.C5H9F2NO.ClH/c1-14-7-16(8-19(34-3)15(14)2)30-10-20(26-13-30)27-22-28-21(18-5-4-6-32(18)29-22)31-12-23(24,25)9-17(31)11-33;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3;12-10-15-9(8-2-1-3-18(8)16-10)17-6-11(13,14)4-7(17)5-19;7-5-4-2-1-3-11(4)10-6(8)9-5;6-5(7)1-4(2-9)8-3-5;/h4-8,10,13,17,33H,9,11-12H2,1-3H3,(H,27,29);4-7H,13H2,1-3H3;1-3,7,19H,4-6H2;1-3H;4,8-9H,1-3H2;1H/t17-;;7-;;4-;/m0.0.0./s1
• InChIKey: VOSXCXVDGBMHJH-KBTMZERISA-N
• XLogP: 8.99
• TPSA: 280.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 13
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1369.06
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-4,4-difluoropyrrolidin-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-4,4-difluoro-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-4,4-difluoropyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride?

The IUPAC name of [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-4,4-difluoropyrrolidin-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-4,4-difluoro-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-4,4-difluoropyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride (CID 167660171) is [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-4,4-difluoropyrrolidin-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-4,4-difluoro-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-4,4-difluoropyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride.

What is the SMILES notation for [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-4,4-difluoropyrrolidin-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-4,4-difluoro-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-4,4-difluoropyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride?

The canonical SMILES for [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-4,4-difluoropyrrolidin-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-4,4-difluoro-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-4,4-difluoropyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride is COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CC(F)(F)C[C@H]4CO)c4cccn4n3)c2)cc(C)c1C.Cl.Clc1nc(Cl)c2cccn2n1.OC[C@@H]1CC(F)(F)CN1.OC[C@@H]1CC(F)(F)CN1c1nc(Cl)nn2cccc12.

What is the InChIKey of [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-4,4-difluoropyrrolidin-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-4,4-difluoro-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-4,4-difluoropyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride?

The InChIKey is VOSXCXVDGBMHJH-KBTMZERISA-N. The full InChI is InChI=1S/C23H25F2N7O2.C12H15N3O3.C11H11ClF2N4O.C6H3Cl2N3.C5H9F2NO.ClH/c1-14-7-16(8-19(34-3)15(14)2)30-10-20(26-13-30)27-22-28-21(18-5-4-6-32(18)29-22)31-12-23(24,25)9-17(31)11-33;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3;12-10-15-9(8-2-1-3-18(8)16-10)17-6-11(13,14)4-7(17)5-19;7-5-4-2-1-3-11(4)10-6(8)9-5;6-5(7)1-4(2-9)8-3-5;/h4-8,10,13,17,33H,9,11-12H2,1-3H3,(H,27,29);4-7H,13H2,1-3H3;1-3,7,19H,4-6H2;1-3H;4,8-9H,1-3H2;1H/t17-;;7-;;4-;/m0.0.0./s1.

What are the key properties of [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-4,4-difluoropyrrolidin-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-4,4-difluoro-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-4,4-difluoropyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride?

[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-4,4-difluoropyrrolidin-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-4,4-difluoro-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-4,4-difluoropyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride has a molecular weight of 1369.06 g/mol, XLogP of 8.99, 13 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-4,4-difluoropyrrolidin-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-4,4-difluoro-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-4,4-difluoropyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride is sourced from PubChem (CID 167660171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).