ethyl 4-[(1-benzylindazol-5-yl)amino]-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C26H26N6O2 — CID 23589555

IUPACethyl 4-[(1-benzylindazol-5-yl)amino]-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCCc1c(C(=O)OCC)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIInChI=1S/C26H26N6O2/c1-3-8-21-22(26(33)34-4-2)16-32-24(21)25(27-17-29-32)30-20-11-12-23-19(13-20)14-28-31(23)15-18-9-6-5-7-10-18/h5-7,9-14,16-17H,3-4,8,15H2,1-2H3,(H,27,29,30)
InChIKeyVRGOWRHHJHLAFC-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.00
Rot. Bonds8

About ethyl 4-[(1-benzylindazol-5-yl)amino]-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

ethyl 4-[(1-benzylindazol-5-yl)amino]-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 23589555) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is ethyl 4-[(1-benzylindazol-5-yl)amino]-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1-benzylindazol-5-yl)amino]-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID23589555
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Nameethyl 4-[(1-benzylindazol-5-yl)amino]-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCCc1c(C(=O)OCC)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIInChI=1S/C26H26N6O2/c1-3-8-21-22(26(33)34-4-2)16-32-24(21)25(27-17-29-32)30-20-11-12-23-19(13-20)14-28-31(23)15-18-9-6-5-7-10-18/h5-7,9-14,16-17H,3-4,8,15H2,1-2H3,(H,27,29,30)
InChIKeyVRGOWRHHJHLAFC-UHFFFAOYSA-N
XLogP5.00
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-benzylindazol-5-yl)amino]-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of ethyl 4-[(1-benzylindazol-5-yl)amino]-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 23589555) is ethyl 4-[(1-benzylindazol-5-yl)amino]-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for ethyl 4-[(1-benzylindazol-5-yl)amino]-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for ethyl 4-[(1-benzylindazol-5-yl)amino]-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CCCc1c(C(=O)OCC)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12.
What is the InChIKey of ethyl 4-[(1-benzylindazol-5-yl)amino]-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is VRGOWRHHJHLAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-3-8-21-22(26(33)34-4-2)16-32-24(21)25(27-17-29-32)30-20-11-12-23-19(13-20)14-28-31(23)15-18-9-6-5-7-10-18/h5-7,9-14,16-17H,3-4,8,15H2,1-2H3,(H,27,29,30).
What are the key properties of ethyl 4-[(1-benzylindazol-5-yl)amino]-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
ethyl 4-[(1-benzylindazol-5-yl)amino]-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-benzylindazol-5-yl)amino]-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 23589555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).