3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonyl]-2-tert-butylazetidine-1-carboxylic acid

C33H36N8O3 — CID 69329637

IUPAC3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonyl]-2-tert-butylazetidine-1-carboxylic acid
SMILESCC(C)(C)C1C(C(=O)N2CCC(c3cc(-c4ccc5cn(Cc6ccccc6)nc5c4)c4c(N)ncnn34)C2)CN1C(=O)O
InChIInChI=1S/C33H36N8O3/c1-33(2,3)29-25(18-40(29)32(43)44)31(42)38-12-11-23(16-38)27-14-24(28-30(34)35-19-36-41(27)28)21-9-10-22-17-39(37-26(22)13-21)15-20-7-5-4-6-8-20/h4-10,13-14,17,19,23,25,29H,11-12,15-16,18H2,1-3H3,(H,43,44)(H2,34,35,36)
InChIKeyNYQYTBYHDZWZDB-UHFFFAOYSA-N
MW592.70 g/mol
LogP4.72
Rot. Bonds5

About 3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonyl]-2-tert-butylazetidine-1-carboxylic acid

3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonyl]-2-tert-butylazetidine-1-carboxylic acid (PubChem CID 69329637) has the molecular formula C33H36N8O3 and a molecular weight of 592.70 g/mol. Its IUPAC name is 3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonyl]-2-tert-butylazetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonyl]-2-tert-butylazetidine-1-carboxylic acid
PubChem CID69329637
Molecular FormulaC33H36N8O3
Molecular Weight592.70 g/mol
Exact Mass592.29
IUPAC Name3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonyl]-2-tert-butylazetidine-1-carboxylic acid
SMILESCC(C)(C)C1C(C(=O)N2CCC(c3cc(-c4ccc5cn(Cc6ccccc6)nc5c4)c4c(N)ncnn34)C2)CN1C(=O)O
InChIInChI=1S/C33H36N8O3/c1-33(2,3)29-25(18-40(29)32(43)44)31(42)38-12-11-23(16-38)27-14-24(28-30(34)35-19-36-41(27)28)21-9-10-22-17-39(37-26(22)13-21)15-20-7-5-4-6-8-20/h4-10,13-14,17,19,23,25,29H,11-12,15-16,18H2,1-3H3,(H,43,44)(H2,34,35,36)
InChIKeyNYQYTBYHDZWZDB-UHFFFAOYSA-N
XLogP4.72
TPSA134.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.70
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonyl]-2-tert-butylazetidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonyl]-2-tert-butylazetidine-1-carboxylic acid?
The IUPAC name of 3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonyl]-2-tert-butylazetidine-1-carboxylic acid (CID 69329637) is 3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonyl]-2-tert-butylazetidine-1-carboxylic acid.
What is the SMILES notation for 3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonyl]-2-tert-butylazetidine-1-carboxylic acid?
The canonical SMILES for 3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonyl]-2-tert-butylazetidine-1-carboxylic acid is CC(C)(C)C1C(C(=O)N2CCC(c3cc(-c4ccc5cn(Cc6ccccc6)nc5c4)c4c(N)ncnn34)C2)CN1C(=O)O.
What is the InChIKey of 3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonyl]-2-tert-butylazetidine-1-carboxylic acid?
The InChIKey is NYQYTBYHDZWZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N8O3/c1-33(2,3)29-25(18-40(29)32(43)44)31(42)38-12-11-23(16-38)27-14-24(28-30(34)35-19-36-41(27)28)21-9-10-22-17-39(37-26(22)13-21)15-20-7-5-4-6-8-20/h4-10,13-14,17,19,23,25,29H,11-12,15-16,18H2,1-3H3,(H,43,44)(H2,34,35,36).
What are the key properties of 3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonyl]-2-tert-butylazetidine-1-carboxylic acid?
3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonyl]-2-tert-butylazetidine-1-carboxylic acid has a molecular weight of 592.70 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonyl]-2-tert-butylazetidine-1-carboxylic acid is sourced from PubChem (CID 69329637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).