[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;5-(3,4-dimethoxy-5-methylphenyl)-1,3,4-oxadiazol-2-amine;[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol

C44H51ClN14O7 — CID 167565644

About [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;5-(3,4-dimethoxy-5-methylphenyl)-1,3,4-oxadiazol-2-amine;[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol

[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;5-(3,4-dimethoxy-5-methylphenyl)-1,3,4-oxadiazol-2-amine;[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 167565644) has the molecular formula C44H51ClN14O7 and a molecular weight of 923.44 g/mol. Its IUPAC name is [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;5-(3,4-dimethoxy-5-methylphenyl)-1,3,4-oxadiazol-2-amine;[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;5-(3,4-dimethoxy-5-methylphenyl)-1,3,4-oxadiazol-2-amine;[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 167565644
• Molecular Formula: C44H51ClN14O7
• Molecular Weight: 923.44 g/mol
• Exact Mass: 922.38
• IUPAC Name: [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;5-(3,4-dimethoxy-5-methylphenyl)-1,3,4-oxadiazol-2-amine;[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
• SMILES: COc1cc(-c2nnc(N)o2)cc(C)c1OC.COc1cc(-c2nnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)o2)cc(C)c1C.OC[C@@H]1CCCN1c1nc(Cl)nn2cccc12
• InChI: InChI=1S/C22H25N7O3.C11H13ClN4O.C11H13N3O3/c1-13-10-15(11-18(31-3)14(13)2)20-25-26-22(32-20)24-21-23-19(17-7-5-9-29(17)27-21)28-8-4-6-16(28)12-30;12-11-13-10(9-4-2-6-16(9)14-11)15-5-1-3-8(15)7-17;1-6-4-7(10-13-14-11(12)17-10)5-8(15-2)9(6)16-3/h5,7,9-11,16,30H,4,6,8,12H2,1-3H3,(H,24,26,27);2,4,6,8,17H,1,3,5,7H2;4-5H,1-3H3,(H2,12,14)/t16-;8-;/m00./s1
• InChIKey: FGAAROYMJUZURG-SZRRAYFDSA-N
• XLogP: 6.10
• TPSA: 250.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.44
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;5-(3,4-dimethoxy-5-methylphenyl)-1,3,4-oxadiazol-2-amine;[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?

The IUPAC name of [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;5-(3,4-dimethoxy-5-methylphenyl)-1,3,4-oxadiazol-2-amine;[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol (CID 167565644) is [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;5-(3,4-dimethoxy-5-methylphenyl)-1,3,4-oxadiazol-2-amine;[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;5-(3,4-dimethoxy-5-methylphenyl)-1,3,4-oxadiazol-2-amine;[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?

The canonical SMILES for [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;5-(3,4-dimethoxy-5-methylphenyl)-1,3,4-oxadiazol-2-amine;[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-c2nnc(N)o2)cc(C)c1OC.COc1cc(-c2nnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)o2)cc(C)c1C.OC[C@@H]1CCCN1c1nc(Cl)nn2cccc12.

What is the InChIKey of [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;5-(3,4-dimethoxy-5-methylphenyl)-1,3,4-oxadiazol-2-amine;[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?

The InChIKey is FGAAROYMJUZURG-SZRRAYFDSA-N. The full InChI is InChI=1S/C22H25N7O3.C11H13ClN4O.C11H13N3O3/c1-13-10-15(11-18(31-3)14(13)2)20-25-26-22(32-20)24-21-23-19(17-7-5-9-29(17)27-21)28-8-4-6-16(28)12-30;12-11-13-10(9-4-2-6-16(9)14-11)15-5-1-3-8(15)7-17;1-6-4-7(10-13-14-11(12)17-10)5-8(15-2)9(6)16-3/h5,7,9-11,16,30H,4,6,8,12H2,1-3H3,(H,24,26,27);2,4,6,8,17H,1,3,5,7H2;4-5H,1-3H3,(H2,12,14)/t16-;8-;/m00./s1.

What are the key properties of [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;5-(3,4-dimethoxy-5-methylphenyl)-1,3,4-oxadiazol-2-amine;[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?

[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;5-(3,4-dimethoxy-5-methylphenyl)-1,3,4-oxadiazol-2-amine;[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 923.44 g/mol, XLogP of 6.10, 11 rotatable bonds, 4 hydrogen bond donors, and 21 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)pyrrolidin-2-yl]methanol;5-(3,4-dimethoxy-5-methylphenyl)-1,3,4-oxadiazol-2-amine;[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167565644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).