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

C21H19ClF3N7O2 — CID 142498552

About [(2S)-1-[4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498552) has the molecular formula C21H19ClF3N7O2 and a molecular weight of 493.88 g/mol. Its IUPAC name is [(2S)-1-[4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-[4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 142498552
• Molecular Formula: C21H19ClF3N7O2
• Molecular Weight: 493.88 g/mol
• Exact Mass: 493.12
• IUPAC Name: [(2S)-1-[4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
• SMILES: OC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc(OC(F)(F)F)c(Cl)c3)cn2)c2cccn2n1
• InChI: InChI=1S/C21H19ClF3N7O2/c22-15-9-13(5-6-17(15)34-21(23,24)25)30-10-18(26-12-30)27-19-16-4-2-8-32(16)29-20(28-19)31-7-1-3-14(31)11-33/h2,4-6,8-10,12,14,33H,1,3,7,11H2,(H,27,28,29)/t14-/m0/s1
• InChIKey: IDQIUWVUYMVRPO-AWEZNQCLSA-N
• XLogP: 4.17
• TPSA: 92.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.88
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?

The IUPAC name of [(2S)-1-[4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (CID 142498552) is [(2S)-1-[4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol.

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

The canonical SMILES for [(2S)-1-[4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc(OC(F)(F)F)c(Cl)c3)cn2)c2cccn2n1.

What is the InChIKey of [(2S)-1-[4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?

The InChIKey is IDQIUWVUYMVRPO-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19ClF3N7O2/c22-15-9-13(5-6-17(15)34-21(23,24)25)30-10-18(26-12-30)27-19-16-4-2-8-32(16)29-20(28-19)31-7-1-3-14(31)11-33/h2,4-6,8-10,12,14,33H,1,3,7,11H2,(H,27,28,29)/t14-/m0/s1.

What are the key properties of [(2S)-1-[4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?

[(2S)-1-[4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 493.88 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[4-[[1-[3-chloro-4-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142498552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).