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

C22H22F3N7O2 — CID 142498242

IUPAC[(2S)-1-[2-[[1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
SMILESCc1cc(OC(F)(F)F)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)c2)c1
InChIInChI=1S/C22H22F3N7O2/c1-14-8-16(10-17(9-14)34-22(23,24)25)30-11-19(26-13-30)27-21-28-20(18-5-3-7-32(18)29-21)31-6-2-4-15(31)12-33/h3,5,7-11,13,15,33H,2,4,6,12H2,1H3,(H,27,29)/t15-/m0/s1
InChIKeyHVLSVNFEZSGGAL-HNNXBMFYSA-N
MW473.46 g/mol
LogP3.83
Rot. Bonds6

About [(2S)-1-[2-[[1-[3-methyl-5-(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-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498242) has the molecular formula C22H22F3N7O2 and a molecular weight of 473.46 g/mol. Its IUPAC name is [(2S)-1-[2-[[1-[3-methyl-5-(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-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID142498242
Molecular FormulaC22H22F3N7O2
Molecular Weight473.46 g/mol
Exact Mass473.18
IUPAC Name[(2S)-1-[2-[[1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
SMILESCc1cc(OC(F)(F)F)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)c2)c1
InChIInChI=1S/C22H22F3N7O2/c1-14-8-16(10-17(9-14)34-22(23,24)25)30-11-19(26-13-30)27-21-28-20(18-5-3-7-32(18)29-21)31-6-2-4-15(31)12-33/h3,5,7-11,13,15,33H,2,4,6,12H2,1H3,(H,27,29)/t15-/m0/s1
InChIKeyHVLSVNFEZSGGAL-HNNXBMFYSA-N
XLogP3.83
TPSA92.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2S)-1-[2-[[1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[[1-[3-methyl-5-(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-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol (CID 142498242) is [(2S)-1-[2-[[1-[3-methyl-5-(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-methyl-5-(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-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol is Cc1cc(OC(F)(F)F)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)c2)c1.
What is the InChIKey of [(2S)-1-[2-[[1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is HVLSVNFEZSGGAL-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22F3N7O2/c1-14-8-16(10-17(9-14)34-22(23,24)25)30-11-19(26-13-30)27-21-28-20(18-5-3-7-32(18)29-21)31-6-2-4-15(31)12-33/h3,5,7-11,13,15,33H,2,4,6,12H2,1H3,(H,27,29)/t15-/m0/s1.
What are the key properties of [(2S)-1-[2-[[1-[3-methyl-5-(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-methyl-5-(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 473.46 g/mol, XLogP of 3.83, 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-methyl-5-(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 142498242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).