ethyl 1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidine-2-carboxylate

C32H37N7O2 — CID 58529753

IUPACethyl 1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1CCCCc1cc(-c2ccc3cn(Cc4ccccc4)nc3c2)c2c(N)ncnn12
InChIInChI=1S/C32H37N7O2/c1-2-41-32(40)29-13-7-9-17-37(29)16-8-6-12-26-19-27(30-31(33)34-22-35-39(26)30)24-14-15-25-21-38(36-28(25)18-24)20-23-10-4-3-5-11-23/h3-5,10-11,14-15,18-19,21-22,29H,2,6-9,12-13,16-17,20H2,1H3,(H2,33,34,35)
InChIKeyLGOCDQZZCFERMG-UHFFFAOYSA-N
MW551.70 g/mol
LogP5.12
Rot. Bonds10

About ethyl 1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidine-2-carboxylate

ethyl 1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidine-2-carboxylate (PubChem CID 58529753) has the molecular formula C32H37N7O2 and a molecular weight of 551.70 g/mol. Its IUPAC name is ethyl 1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidine-2-carboxylate
PubChem CID58529753
Molecular FormulaC32H37N7O2
Molecular Weight551.70 g/mol
Exact Mass551.30
IUPAC Nameethyl 1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1CCCCc1cc(-c2ccc3cn(Cc4ccccc4)nc3c2)c2c(N)ncnn12
InChIInChI=1S/C32H37N7O2/c1-2-41-32(40)29-13-7-9-17-37(29)16-8-6-12-26-19-27(30-31(33)34-22-35-39(26)30)24-14-15-25-21-38(36-28(25)18-24)20-23-10-4-3-5-11-23/h3-5,10-11,14-15,18-19,21-22,29H,2,6-9,12-13,16-17,20H2,1H3,(H2,33,34,35)
InChIKeyLGOCDQZZCFERMG-UHFFFAOYSA-N
XLogP5.12
TPSA103.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.70
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidine-2-carboxylate (CID 58529753) is ethyl 1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1CCCCc1cc(-c2ccc3cn(Cc4ccccc4)nc3c2)c2c(N)ncnn12.
What is the InChIKey of ethyl 1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidine-2-carboxylate?
The InChIKey is LGOCDQZZCFERMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O2/c1-2-41-32(40)29-13-7-9-17-37(29)16-8-6-12-26-19-27(30-31(33)34-22-35-39(26)30)24-14-15-25-21-38(36-28(25)18-24)20-23-10-4-3-5-11-23/h3-5,10-11,14-15,18-19,21-22,29H,2,6-9,12-13,16-17,20H2,1H3,(H2,33,34,35).
What are the key properties of ethyl 1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidine-2-carboxylate?
ethyl 1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidine-2-carboxylate has a molecular weight of 551.70 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidine-2-carboxylate is sourced from PubChem (CID 58529753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).