1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one

C32H36N8O — CID 58529890

IUPAC1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
SMILESNc1ncnn2c(C3CCN(C(=O)CCN4CCCC4)CC3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
InChIInChI=1S/C32H36N8O/c33-32-31-27(25-8-9-26-21-39(36-28(26)18-25)20-23-6-2-1-3-7-23)19-29(40(31)35-22-34-32)24-10-16-38(17-11-24)30(41)12-15-37-13-4-5-14-37/h1-3,6-9,18-19,21-22,24H,4-5,10-17,20H2,(H2,33,34,35)
InChIKeyWRVNYJBMTTWAOH-UHFFFAOYSA-N
MW548.70 g/mol
LogP4.57
Rot. Bonds7

About 1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one

1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one (PubChem CID 58529890) has the molecular formula C32H36N8O and a molecular weight of 548.70 g/mol. Its IUPAC name is 1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
PubChem CID58529890
Molecular FormulaC32H36N8O
Molecular Weight548.70 g/mol
Exact Mass548.30
IUPAC Name1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
SMILESNc1ncnn2c(C3CCN(C(=O)CCN4CCCC4)CC3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
InChIInChI=1S/C32H36N8O/c33-32-31-27(25-8-9-26-21-39(36-28(26)18-25)20-23-6-2-1-3-7-23)19-29(40(31)35-22-34-32)24-10-16-38(17-11-24)30(41)12-15-37-13-4-5-14-37/h1-3,6-9,18-19,21-22,24H,4-5,10-17,20H2,(H2,33,34,35)
InChIKeyWRVNYJBMTTWAOH-UHFFFAOYSA-N
XLogP4.57
TPSA97.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.70
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one (CID 58529890) is 1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one is Nc1ncnn2c(C3CCN(C(=O)CCN4CCCC4)CC3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12.
What is the InChIKey of 1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one?
The InChIKey is WRVNYJBMTTWAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O/c33-32-31-27(25-8-9-26-21-39(36-28(26)18-25)20-23-6-2-1-3-7-23)19-29(40(31)35-22-34-32)24-10-16-38(17-11-24)30(41)12-15-37-13-4-5-14-37/h1-3,6-9,18-19,21-22,24H,4-5,10-17,20H2,(H2,33,34,35).
What are the key properties of 1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one?
1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one has a molecular weight of 548.70 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 58529890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).