6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3H-2-benzofuran-1-one

C22H21N7O3 — CID 137363781

IUPAC6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2ccc(-n3cnc(Nc4nc(N5CCC[C@H]5CO)nn5cccc45)c3)cc21
InChIInChI=1S/C22H21N7O3/c30-11-16-3-1-7-28(16)22-25-20(18-4-2-8-29(18)26-22)24-19-10-27(13-23-19)15-6-5-14-12-32-21(31)17(14)9-15/h2,4-6,8-10,13,16,30H,1,3,7,11-12H2,(H,24,25,26)/t16-/m0/s1
InChIKeyWTXKOWWDMHJJKE-INIZCTEOSA-N
MW431.46 g/mol
LogP2.29
Rot. Bonds5

About 6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3H-2-benzofuran-1-one

6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3H-2-benzofuran-1-one (PubChem CID 137363781) has the molecular formula C22H21N7O3 and a molecular weight of 431.46 g/mol. Its IUPAC name is 6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3H-2-benzofuran-1-one
PubChem CID137363781
Molecular FormulaC22H21N7O3
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Name6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2ccc(-n3cnc(Nc4nc(N5CCC[C@H]5CO)nn5cccc45)c3)cc21
InChIInChI=1S/C22H21N7O3/c30-11-16-3-1-7-28(16)22-25-20(18-4-2-8-29(18)26-22)24-19-10-27(13-23-19)15-6-5-14-12-32-21(31)17(14)9-15/h2,4-6,8-10,13,16,30H,1,3,7,11-12H2,(H,24,25,26)/t16-/m0/s1
InChIKeyWTXKOWWDMHJJKE-INIZCTEOSA-N
XLogP2.29
TPSA109.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3H-2-benzofuran-1-one (CID 137363781) is 6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3H-2-benzofuran-1-one is O=C1OCc2ccc(-n3cnc(Nc4nc(N5CCC[C@H]5CO)nn5cccc45)c3)cc21.
What is the InChIKey of 6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3H-2-benzofuran-1-one?
The InChIKey is WTXKOWWDMHJJKE-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21N7O3/c30-11-16-3-1-7-28(16)22-25-20(18-4-2-8-29(18)26-22)24-19-10-27(13-23-19)15-6-5-14-12-32-21(31)17(14)9-15/h2,4-6,8-10,13,16,30H,1,3,7,11-12H2,(H,24,25,26)/t16-/m0/s1.
What are the key properties of 6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3H-2-benzofuran-1-one?
6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3H-2-benzofuran-1-one has a molecular weight of 431.46 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 137363781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).