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

C42H44ClF3N14O3 — CID 167549187

About [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[1-(3-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;1-[3-(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-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;1-[3-(trifluoromethoxy)phenyl]imidazol-4-amine (PubChem CID 167549187) has the molecular formula C42H44ClF3N14O3 and a molecular weight of 885.36 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-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;1-[3-(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-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;1-[3-(trifluoromethoxy)phenyl]imidazol-4-amine
• PubChem CID: 167549187
• Molecular Formula: C42H44ClF3N14O3
• Molecular Weight: 885.36 g/mol
• Exact Mass: 884.34
• IUPAC Name: [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[1-(3-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;1-[3-(trifluoromethoxy)phenyl]imidazol-4-amine
• SMILES: Cc1cccc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)c2)c1.Nc1cn(-c2cccc(OC(F)(F)F)c2)cn1.OC[C@@H]1CCCN1c1nc(Cl)nn2cccc12
• InChI: InChI=1S/C21H23N7O.C11H13ClN4O.C10H8F3N3O/c1-15-5-2-6-16(11-15)26-12-19(22-14-26)23-21-24-20(18-8-4-10-28(18)25-21)27-9-3-7-17(27)13-29;12-11-13-10(9-4-2-6-16(9)14-11)15-5-1-3-8(15)7-17;11-10(12,13)17-8-3-1-2-7(4-8)16-5-9(14)15-6-16/h2,4-6,8,10-12,14,17,29H,3,7,9,13H2,1H3,(H,23,25);2,4,6,8,17H,1,3,5,7H2;1-6H,14H2/t17-;8-;/m00./s1
• InChIKey: CEMZFTUCNXWINQ-JRECXKOQSA-N
• XLogP: 6.63
• TPSA: 190.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.36
LogP ≤ 5	6.63
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-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;1-[3-(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-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;1-[3-(trifluoromethoxy)phenyl]imidazol-4-amine (CID 167549187) is [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[1-(3-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;1-[3-(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-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;1-[3-(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-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;1-[3-(trifluoromethoxy)phenyl]imidazol-4-amine is Cc1cccc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)c2)c1.Nc1cn(-c2cccc(OC(F)(F)F)c2)cn1.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-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;1-[3-(trifluoromethoxy)phenyl]imidazol-4-amine?

The InChIKey is CEMZFTUCNXWINQ-JRECXKOQSA-N. The full InChI is InChI=1S/C21H23N7O.C11H13ClN4O.C10H8F3N3O/c1-15-5-2-6-16(11-15)26-12-19(22-14-26)23-21-24-20(18-8-4-10-28(18)25-21)27-9-3-7-17(27)13-29;12-11-13-10(9-4-2-6-16(9)14-11)15-5-1-3-8(15)7-17;11-10(12,13)17-8-3-1-2-7(4-8)16-5-9(14)15-6-16/h2,4-6,8,10-12,14,17,29H,3,7,9,13H2,1H3,(H,23,25);2,4,6,8,17H,1,3,5,7H2;1-6H,14H2/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-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;1-[3-(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-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;1-[3-(trifluoromethoxy)phenyl]imidazol-4-amine has a molecular weight of 885.36 g/mol, XLogP of 6.63, 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-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;1-[3-(trifluoromethoxy)phenyl]imidazol-4-amine is sourced from PubChem (CID 167549187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).