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

C21H20F3N7O2 — CID 137363083

IUPAC[(2S)-1-[2-[[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(-c3cccc(OC(F)(F)F)c3)cn2)nn2cccc12
InChIInChI=1S/C21H20F3N7O2/c22-21(23,24)33-16-6-1-4-14(10-16)29-11-18(25-13-29)26-20-27-19(17-7-3-9-31(17)28-20)30-8-2-5-15(30)12-32/h1,3-4,6-7,9-11,13,15,32H,2,5,8,12H2,(H,26,28)/t15-/m0/s1
InChIKeyWQYABMWQUHBVID-HNNXBMFYSA-N
MW459.43 g/mol
LogP3.52
Rot. Bonds6

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

[(2S)-1-[2-[[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363083) has the molecular formula C21H20F3N7O2 and a molecular weight of 459.43 g/mol. Its IUPAC name is [(2S)-1-[2-[[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[2-[[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID137363083
Molecular FormulaC21H20F3N7O2
Molecular Weight459.43 g/mol
Exact Mass459.16
IUPAC Name[(2S)-1-[2-[[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(-c3cccc(OC(F)(F)F)c3)cn2)nn2cccc12
InChIInChI=1S/C21H20F3N7O2/c22-21(23,24)33-16-6-1-4-14(10-16)29-11-18(25-13-29)26-20-27-19(17-7-3-9-31(17)28-20)30-8-2-5-15(30)12-32/h1,3-4,6-7,9-11,13,15,32H,2,5,8,12H2,(H,26,28)/t15-/m0/s1
InChIKeyWQYABMWQUHBVID-HNNXBMFYSA-N
XLogP3.52
TPSA92.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[2-[[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol (CID 137363083) is [(2S)-1-[2-[[1-[3-(trifluoromethoxy)phenyl]imidazol-4-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-[[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[2-[[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1c1nc(Nc2cn(-c3cccc(OC(F)(F)F)c3)cn2)nn2cccc12.
What is the InChIKey of [(2S)-1-[2-[[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is WQYABMWQUHBVID-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20F3N7O2/c22-21(23,24)33-16-6-1-4-14(10-16)29-11-18(25-13-29)26-20-27-19(17-7-3-9-31(17)28-20)30-8-2-5-15(30)12-32/h1,3-4,6-7,9-11,13,15,32H,2,5,8,12H2,(H,26,28)/t15-/m0/s1.
What are the key properties of [(2S)-1-[2-[[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[2-[[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 459.43 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).