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

C26H26N6O2 — CID 23646542

IUPACethyl 4-[(1-benzylindazol-5-yl)amino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2c1C(C)C
InChIInChI=1S/C26H26N6O2/c1-4-34-26(33)21-15-32-24(23(21)17(2)3)25(27-16-29-32)30-20-10-11-22-19(12-20)13-28-31(22)14-18-8-6-5-7-9-18/h5-13,15-17H,4,14H2,1-3H3,(H,27,29,30)
InChIKeyDLACNDICKJWAMH-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.17
Rot. Bonds7

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

ethyl 4-[(1-benzylindazol-5-yl)amino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 23646542) 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-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1-benzylindazol-5-yl)amino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID23646542
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Nameethyl 4-[(1-benzylindazol-5-yl)amino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2c1C(C)C
InChIInChI=1S/C26H26N6O2/c1-4-34-26(33)21-15-32-24(23(21)17(2)3)25(27-16-29-32)30-20-10-11-22-19(12-20)13-28-31(22)14-18-8-6-5-7-9-18/h5-13,15-17H,4,14H2,1-3H3,(H,27,29,30)
InChIKeyDLACNDICKJWAMH-UHFFFAOYSA-N
XLogP5.17
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.17
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-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of ethyl 4-[(1-benzylindazol-5-yl)amino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 23646542) is ethyl 4-[(1-benzylindazol-5-yl)amino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for ethyl 4-[(1-benzylindazol-5-yl)amino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for ethyl 4-[(1-benzylindazol-5-yl)amino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CCOC(=O)c1cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2c1C(C)C.
What is the InChIKey of ethyl 4-[(1-benzylindazol-5-yl)amino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is DLACNDICKJWAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-4-34-26(33)21-15-32-24(23(21)17(2)3)25(27-16-29-32)30-20-10-11-22-19(12-20)13-28-31(22)14-18-8-6-5-7-9-18/h5-13,15-17H,4,14H2,1-3H3,(H,27,29,30).
What are the key properties of ethyl 4-[(1-benzylindazol-5-yl)amino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
ethyl 4-[(1-benzylindazol-5-yl)amino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 5.17, 7 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-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 23646542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).