[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol

C22H25N7O3 — CID 167565646

IUPAC[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-c2nnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)o2)cc(C)c1C
InChIInChI=1S/C22H25N7O3/c1-13-10-15(11-18(31-3)14(13)2)20-25-26-22(32-20)24-21-23-19(17-7-5-9-29(17)27-21)28-8-4-6-16(28)12-30/h5,7,9-11,16,30H,4,6,8,12H2,1-3H3,(H,24,26,27)/t16-/m0/s1
InChIKeySEDNYBOFKHMHNK-INIZCTEOSA-N
MW435.49 g/mol
LogP3.11
Rot. Bonds6

About [(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 167565646) has the molecular formula C22H25N7O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is [(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID167565646
Molecular FormulaC22H25N7O3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Name[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-c2nnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)o2)cc(C)c1C
InChIInChI=1S/C22H25N7O3/c1-13-10-15(11-18(31-3)14(13)2)20-25-26-22(32-20)24-21-23-19(17-7-5-9-29(17)27-21)28-8-4-6-16(28)12-30/h5,7,9-11,16,30H,4,6,8,12H2,1-3H3,(H,24,26,27)/t16-/m0/s1
InChIKeySEDNYBOFKHMHNK-INIZCTEOSA-N
XLogP3.11
TPSA113.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3,4-oxadiazol-2-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-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol (CID 167565646) is [(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3,4-oxadiazol-2-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-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-c2nnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)o2)cc(C)c1C.
What is the InChIKey of [(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is SEDNYBOFKHMHNK-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N7O3/c1-13-10-15(11-18(31-3)14(13)2)20-25-26-22(32-20)24-21-23-19(17-7-5-9-29(17)27-21)28-8-4-6-16(28)12-30/h5,7,9-11,16,30H,4,6,8,12H2,1-3H3,(H,24,26,27)/t16-/m0/s1.
What are the key properties of [(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 435.49 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167565646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).