[(2S)-1-[4-[[1-(1H-indol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

C22H22N8O — CID 137362991

IUPAC[(2S)-1-[4-[[1-(1H-indol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc4[nH]ccc4c3)cn2)c2cccn2n1
InChIInChI=1S/C22H22N8O/c31-13-17-3-1-9-29(17)22-26-21(19-4-2-10-30(19)27-22)25-20-12-28(14-24-20)16-5-6-18-15(11-16)7-8-23-18/h2,4-8,10-12,14,17,23,31H,1,3,9,13H2,(H,25,26,27)/t17-/m0/s1
InChIKeyWWDLPELUABWJAT-KRWDZBQOSA-N
MW414.47 g/mol
LogP3.10
Rot. Bonds5

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

[(2S)-1-[4-[[1-(1H-indol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 137362991) has the molecular formula C22H22N8O and a molecular weight of 414.47 g/mol. Its IUPAC name is [(2S)-1-[4-[[1-(1H-indol-5-yl)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-(1H-indol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID137362991
Molecular FormulaC22H22N8O
Molecular Weight414.47 g/mol
Exact Mass414.19
IUPAC Name[(2S)-1-[4-[[1-(1H-indol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc4[nH]ccc4c3)cn2)c2cccn2n1
InChIInChI=1S/C22H22N8O/c31-13-17-3-1-9-29(17)22-26-21(19-4-2-10-30(19)27-22)25-20-12-28(14-24-20)16-5-6-18-15(11-16)7-8-23-18/h2,4-8,10-12,14,17,23,31H,1,3,9,13H2,(H,25,26,27)/t17-/m0/s1
InChIKeyWWDLPELUABWJAT-KRWDZBQOSA-N
XLogP3.10
TPSA99.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(2S)-1-[4-[[1-(1H-indol-5-yl)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-(1H-indol-5-yl)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-(1H-indol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (CID 137362991) is [(2S)-1-[4-[[1-(1H-indol-5-yl)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-(1H-indol-5-yl)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-(1H-indol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc4[nH]ccc4c3)cn2)c2cccn2n1.
What is the InChIKey of [(2S)-1-[4-[[1-(1H-indol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is WWDLPELUABWJAT-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22N8O/c31-13-17-3-1-9-29(17)22-26-21(19-4-2-10-30(19)27-22)25-20-12-28(14-24-20)16-5-6-18-15(11-16)7-8-23-18/h2,4-8,10-12,14,17,23,31H,1,3,9,13H2,(H,25,26,27)/t17-/m0/s1.
What are the key properties of [(2S)-1-[4-[[1-(1H-indol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[4-[[1-(1H-indol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 414.47 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[[1-(1H-indol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137362991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).