[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[1-(3,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-amine

C44H48ClF3N14O3 — CID 167642695

About [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[1-(3,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-amine

[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[1-(3,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-amine (PubChem CID 167642695) has the molecular formula C44H48ClF3N14O3 and a molecular weight of 913.41 g/mol. Its IUPAC name is [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[1-(3,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-amine.

Molecular Properties

• Compound Name: [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[1-(3,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-amine
• PubChem CID: 167642695
• Molecular Formula: C44H48ClF3N14O3
• Molecular Weight: 913.41 g/mol
• Exact Mass: 912.37
• IUPAC Name: [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[1-(3,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-amine
• SMILES: Cc1cc(C)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)c2)c1.Cc1cc(OC(F)(F)F)cc(-n2cnc(N)c2)c1.OC[C@@H]1CCCN1c1nc(Cl)nn2cccc12
• InChI: InChI=1S/C22H25N7O.C11H13ClN4O.C11H10F3N3O/c1-15-9-16(2)11-18(10-15)27-12-20(23-14-27)24-22-25-21(19-6-4-8-29(19)26-22)28-7-3-5-17(28)13-30;12-11-13-10(9-4-2-6-16(9)14-11)15-5-1-3-8(15)7-17;1-7-2-8(17-5-10(15)16-6-17)4-9(3-7)18-11(12,13)14/h4,6,8-12,14,17,30H,3,5,7,13H2,1-2H3,(H,24,26);2,4,6,8,17H,1,3,5,7H2;2-6H,15H2,1H3/t17-;8-;/m00./s1
• InChIKey: PJWAPTCXUGNQCO-JRECXKOQSA-N
• XLogP: 7.24
• TPSA: 190.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.41
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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;[(2S)-1-[2-[[1-(3,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-amine?

The IUPAC name of [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[1-(3,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-amine (CID 167642695) is [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[1-(3,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-amine.

What is the SMILES notation for [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[1-(3,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-amine?

The canonical SMILES for [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[1-(3,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-amine is Cc1cc(C)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)c2)c1.Cc1cc(OC(F)(F)F)cc(-n2cnc(N)c2)c1.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;[(2S)-1-[2-[[1-(3,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-amine?

The InChIKey is PJWAPTCXUGNQCO-JRECXKOQSA-N. The full InChI is InChI=1S/C22H25N7O.C11H13ClN4O.C11H10F3N3O/c1-15-9-16(2)11-18(10-15)27-12-20(23-14-27)24-22-25-21(19-6-4-8-29(19)26-22)28-7-3-5-17(28)13-30;12-11-13-10(9-4-2-6-16(9)14-11)15-5-1-3-8(15)7-17;1-7-2-8(17-5-10(15)16-6-17)4-9(3-7)18-11(12,13)14/h4,6,8-12,14,17,30H,3,5,7,13H2,1-2H3,(H,24,26);2,4,6,8,17H,1,3,5,7H2;2-6H,15H2,1H3/t17-;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;[(2S)-1-[2-[[1-(3,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-amine?

[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[1-(3,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-amine has a molecular weight of 913.41 g/mol, XLogP of 7.24, 9 rotatable bonds, 4 hydrogen bond donors, and 17 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;[(2S)-1-[2-[[1-(3,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-amine is sourced from PubChem (CID 167642695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).