tert-butyl 3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propanoate

C33H32N6O2 — CID 58529373

IUPACtert-butyl 3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cccc(-c2cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c3c(N)ncnn23)c1
InChIInChI=1S/C33H32N6O2/c1-33(2,3)41-30(40)15-12-22-10-7-11-25(16-22)29-18-27(31-32(34)35-21-36-39(29)31)24-13-14-26-20-38(37-28(26)17-24)19-23-8-5-4-6-9-23/h4-11,13-14,16-18,20-21H,12,15,19H2,1-3H3,(H2,34,35,36)
InChIKeyPSNUQSYIBIWPKF-UHFFFAOYSA-N
MW544.66 g/mol
LogP6.32
Rot. Bonds7

About tert-butyl 3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propanoate

tert-butyl 3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propanoate (PubChem CID 58529373) has the molecular formula C33H32N6O2 and a molecular weight of 544.66 g/mol. Its IUPAC name is tert-butyl 3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propanoate
PubChem CID58529373
Molecular FormulaC33H32N6O2
Molecular Weight544.66 g/mol
Exact Mass544.26
IUPAC Nametert-butyl 3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cccc(-c2cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c3c(N)ncnn23)c1
InChIInChI=1S/C33H32N6O2/c1-33(2,3)41-30(40)15-12-22-10-7-11-25(16-22)29-18-27(31-32(34)35-21-36-39(29)31)24-13-14-26-20-38(37-28(26)17-24)19-23-8-5-4-6-9-23/h4-11,13-14,16-18,20-21H,12,15,19H2,1-3H3,(H2,34,35,36)
InChIKeyPSNUQSYIBIWPKF-UHFFFAOYSA-N
XLogP6.32
TPSA100.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-(1-Pyridin-2-ylindazol-6-yl)phenyl]propanoic acid
CID 137637243
3-[4-(3-Methyl-1-pyridin-2-ylindazol-6-yl)phenyl]propanoic acid
CID 137649555
3-[4-(3-Ethyl-1-pyridin-2-ylindazol-6-yl)phenyl]propanoic acid
CID 137651153
US10023576, Example 16
CID 130363034
3-[4-(4-Methyl-1-pyridin-2-ylindazol-6-yl)phenyl]propanoic acid
CID 137642248
(2R)-2-methyl-3-[4-(1-pyridin-2-ylindazol-6-yl)phenyl]propanoic acid
CID 137652399
(2S)-2-methyl-3-[4-(1-pyridin-2-ylindazol-6-yl)phenyl]propanoic acid
CID 137660172
Ethyl 7-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]triazol-1-yl]heptanoate
CID 141482810
US10023576, Example 26
CID 130362801
US10023576, Example 25
CID 130362810
US10023576, Example 24
CID 130362864
US10023576, Example 28
CID 130362870

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propanoate?
The IUPAC name of tert-butyl 3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propanoate (CID 58529373) is tert-butyl 3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propanoate is CC(C)(C)OC(=O)CCc1cccc(-c2cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c3c(N)ncnn23)c1.
What is the InChIKey of tert-butyl 3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propanoate?
The InChIKey is PSNUQSYIBIWPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O2/c1-33(2,3)41-30(40)15-12-22-10-7-11-25(16-22)29-18-27(31-32(34)35-21-36-39(29)31)24-13-14-26-20-38(37-28(26)17-24)19-23-8-5-4-6-9-23/h4-11,13-14,16-18,20-21H,12,15,19H2,1-3H3,(H2,34,35,36).
What are the key properties of tert-butyl 3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propanoate?
tert-butyl 3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propanoate has a molecular weight of 544.66 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propanoate is sourced from PubChem (CID 58529373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).