ethyl 2-[[1-benzyl-4-[(1-benzylindazol-4-yl)amino]-5-ethyl-3aH-indazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C39H37N9O2 — CID 57083928

IUPACethyl 2-[[1-benzyl-4-[(1-benzylindazol-4-yl)amino]-5-ethyl-3aH-indazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cc2cnc(NC3(Nc4cccc5c4cnn5Cc4ccccc4)C(CC)=CC=C4C3C=NN4Cc3ccccc3)nn2c1
InChIInChI=1S/C39H37N9O2/c1-3-30-18-19-36-33(23-42-48(36)25-28-14-9-6-10-15-28)39(30,44-38-40-21-31-20-29(26-46(31)45-38)37(49)50-4-2)43-34-16-11-17-35-32(34)22-41-47(35)24-27-12-7-5-8-13-27/h5-23,26,33,43H,3-4,24-25H2,1-2H3,(H,44,45)
InChIKeyBLNCWEQLIRBMGF-UHFFFAOYSA-N
MW663.79 g/mol
LogP6.88
Rot. Bonds11

About ethyl 2-[[1-benzyl-4-[(1-benzylindazol-4-yl)amino]-5-ethyl-3aH-indazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

ethyl 2-[[1-benzyl-4-[(1-benzylindazol-4-yl)amino]-5-ethyl-3aH-indazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 57083928) has the molecular formula C39H37N9O2 and a molecular weight of 663.79 g/mol. Its IUPAC name is ethyl 2-[[1-benzyl-4-[(1-benzylindazol-4-yl)amino]-5-ethyl-3aH-indazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-benzyl-4-[(1-benzylindazol-4-yl)amino]-5-ethyl-3aH-indazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID57083928
Molecular FormulaC39H37N9O2
Molecular Weight663.79 g/mol
Exact Mass663.31
IUPAC Nameethyl 2-[[1-benzyl-4-[(1-benzylindazol-4-yl)amino]-5-ethyl-3aH-indazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cc2cnc(NC3(Nc4cccc5c4cnn5Cc4ccccc4)C(CC)=CC=C4C3C=NN4Cc3ccccc3)nn2c1
InChIInChI=1S/C39H37N9O2/c1-3-30-18-19-36-33(23-42-48(36)25-28-14-9-6-10-15-28)39(30,44-38-40-21-31-20-29(26-46(31)45-38)37(49)50-4-2)43-34-16-11-17-35-32(34)22-41-47(35)24-27-12-7-5-8-13-27/h5-23,26,33,43H,3-4,24-25H2,1-2H3,(H,44,45)
InChIKeyBLNCWEQLIRBMGF-UHFFFAOYSA-N
XLogP6.88
TPSA113.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.79
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 2-[[1-benzyl-4-[(1-benzylindazol-4-yl)amino]-5-ethyl-3aH-indazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-benzyl-4-[(1-benzylindazol-4-yl)amino]-5-ethyl-3aH-indazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of ethyl 2-[[1-benzyl-4-[(1-benzylindazol-4-yl)amino]-5-ethyl-3aH-indazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 57083928) is ethyl 2-[[1-benzyl-4-[(1-benzylindazol-4-yl)amino]-5-ethyl-3aH-indazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for ethyl 2-[[1-benzyl-4-[(1-benzylindazol-4-yl)amino]-5-ethyl-3aH-indazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for ethyl 2-[[1-benzyl-4-[(1-benzylindazol-4-yl)amino]-5-ethyl-3aH-indazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CCOC(=O)c1cc2cnc(NC3(Nc4cccc5c4cnn5Cc4ccccc4)C(CC)=CC=C4C3C=NN4Cc3ccccc3)nn2c1.
What is the InChIKey of ethyl 2-[[1-benzyl-4-[(1-benzylindazol-4-yl)amino]-5-ethyl-3aH-indazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is BLNCWEQLIRBMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N9O2/c1-3-30-18-19-36-33(23-42-48(36)25-28-14-9-6-10-15-28)39(30,44-38-40-21-31-20-29(26-46(31)45-38)37(49)50-4-2)43-34-16-11-17-35-32(34)22-41-47(35)24-27-12-7-5-8-13-27/h5-23,26,33,43H,3-4,24-25H2,1-2H3,(H,44,45).
What are the key properties of ethyl 2-[[1-benzyl-4-[(1-benzylindazol-4-yl)amino]-5-ethyl-3aH-indazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
ethyl 2-[[1-benzyl-4-[(1-benzylindazol-4-yl)amino]-5-ethyl-3aH-indazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 663.79 g/mol, XLogP of 6.88, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-benzyl-4-[(1-benzylindazol-4-yl)amino]-5-ethyl-3aH-indazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 57083928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).