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

C33H34N8OS — CID 58529768

IUPAC1-[4-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(c2nc(-c3cc(-c4ccc5cn(Cc6ccccc6)nc5c4)c4c(N)ncnn34)cs2)CC1
InChIInChI=1S/C33H34N8OS/c1-21(2)14-30(42)39-12-10-23(11-13-39)33-37-28(19-43-33)29-16-26(31-32(34)35-20-36-41(29)31)24-8-9-25-18-40(38-27(25)15-24)17-22-6-4-3-5-7-22/h3-9,15-16,18-21,23H,10-14,17H2,1-2H3,(H2,34,35,36)
InChIKeyZXJVEVYFCZUMLB-UHFFFAOYSA-N
MW590.76 g/mol
LogP6.25
Rot. Bonds7

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

1-[4-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 58529768) has the molecular formula C33H34N8OS and a molecular weight of 590.76 g/mol. Its IUPAC name is 1-[4-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
PubChem CID58529768
Molecular FormulaC33H34N8OS
Molecular Weight590.76 g/mol
Exact Mass590.26
IUPAC Name1-[4-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(c2nc(-c3cc(-c4ccc5cn(Cc6ccccc6)nc5c4)c4c(N)ncnn34)cs2)CC1
InChIInChI=1S/C33H34N8OS/c1-21(2)14-30(42)39-12-10-23(11-13-39)33-37-28(19-43-33)29-16-26(31-32(34)35-20-36-41(29)31)24-8-9-25-18-40(38-27(25)15-24)17-22-6-4-3-5-7-22/h3-9,15-16,18-21,23H,10-14,17H2,1-2H3,(H2,34,35,36)
InChIKeyZXJVEVYFCZUMLB-UHFFFAOYSA-N
XLogP6.25
TPSA107.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.76
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one (CID 58529768) is 1-[4-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCC(c2nc(-c3cc(-c4ccc5cn(Cc6ccccc6)nc5c4)c4c(N)ncnn34)cs2)CC1.
What is the InChIKey of 1-[4-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is ZXJVEVYFCZUMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8OS/c1-21(2)14-30(42)39-12-10-23(11-13-39)33-37-28(19-43-33)29-16-26(31-32(34)35-20-36-41(29)31)24-8-9-25-18-40(38-27(25)15-24)17-22-6-4-3-5-7-22/h3-9,15-16,18-21,23H,10-14,17H2,1-2H3,(H2,34,35,36).
What are the key properties of 1-[4-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?
1-[4-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 590.76 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 58529768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).