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

C21H22ClN7O2 — CID 137363104

IUPAC[(2S)-1-[4-[[1-(3-chloro-5-methoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(Cl)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1
InChIInChI=1S/C21H22ClN7O2/c1-31-17-9-14(22)8-16(10-17)27-11-19(23-13-27)24-20-18-5-3-7-29(18)26-21(25-20)28-6-2-4-15(28)12-30/h3,5,7-11,13,15,30H,2,4,6,12H2,1H3,(H,24,25,26)/t15-/m0/s1
InChIKeyNSULEFYPRIONPC-HNNXBMFYSA-N
MW439.91 g/mol
LogP3.28
Rot. Bonds6

About [(2S)-1-[4-[[1-(3-chloro-5-methoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[4-[[1-(3-chloro-5-methoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363104) has the molecular formula C21H22ClN7O2 and a molecular weight of 439.91 g/mol. Its IUPAC name is [(2S)-1-[4-[[1-(3-chloro-5-methoxyphenyl)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-5-methoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID137363104
Molecular FormulaC21H22ClN7O2
Molecular Weight439.91 g/mol
Exact Mass439.15
IUPAC Name[(2S)-1-[4-[[1-(3-chloro-5-methoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(Cl)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1
InChIInChI=1S/C21H22ClN7O2/c1-31-17-9-14(22)8-16(10-17)27-11-19(23-13-27)24-20-18-5-3-7-29(18)26-21(25-20)28-6-2-4-15(28)12-30/h3,5,7-11,13,15,30H,2,4,6,12H2,1H3,(H,24,25,26)/t15-/m0/s1
InChIKeyNSULEFYPRIONPC-HNNXBMFYSA-N
XLogP3.28
TPSA92.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.91
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[[1-(3-chloro-5-methoxyphenyl)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-5-methoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (CID 137363104) is [(2S)-1-[4-[[1-(3-chloro-5-methoxyphenyl)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-5-methoxyphenyl)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-5-methoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is COc1cc(Cl)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1.
What is the InChIKey of [(2S)-1-[4-[[1-(3-chloro-5-methoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is NSULEFYPRIONPC-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22ClN7O2/c1-31-17-9-14(22)8-16(10-17)27-11-19(23-13-27)24-20-18-5-3-7-29(18)26-21(25-20)28-6-2-4-15(28)12-30/h3,5,7-11,13,15,30H,2,4,6,12H2,1H3,(H,24,25,26)/t15-/m0/s1.
What are the key properties of [(2S)-1-[4-[[1-(3-chloro-5-methoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[4-[[1-(3-chloro-5-methoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 439.91 g/mol, XLogP of 3.28, 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-5-methoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).