1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-piperazin-1-yl-2-[4-(trifluoromethyl)phenyl]ethanone

C38H38F3N9O — CID 58529884

IUPAC1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-piperazin-1-yl-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESNc1ncnn2c(C3CCN(C(=O)C(c4ccc(C(F)(F)F)cc4)N4CCNCC4)CC3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
InChIInChI=1S/C38H38F3N9O/c39-38(40,41)30-10-8-27(9-11-30)34(47-18-14-43-15-19-47)37(51)48-16-12-26(13-17-48)33-21-31(35-36(42)44-24-45-50(33)35)28-6-7-29-23-49(46-32(29)20-28)22-25-4-2-1-3-5-25/h1-11,20-21,23-24,26,34,43H,12-19,22H2,(H2,42,44,45)
InChIKeyBLARXHZHRBJSHG-UHFFFAOYSA-N
MW693.78 g/mol
LogP5.75
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]-2-piperazin-1-yl-2-[4-(trifluoromethyl)phenyl]ethanone

1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-piperazin-1-yl-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 58529884) has the molecular formula C38H38F3N9O and a molecular weight of 693.78 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]-2-piperazin-1-yl-2-[4-(trifluoromethyl)phenyl]ethanone.

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]-2-piperazin-1-yl-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID58529884
Molecular FormulaC38H38F3N9O
Molecular Weight693.78 g/mol
Exact Mass693.32
IUPAC Name1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-piperazin-1-yl-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESNc1ncnn2c(C3CCN(C(=O)C(c4ccc(C(F)(F)F)cc4)N4CCNCC4)CC3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
InChIInChI=1S/C38H38F3N9O/c39-38(40,41)30-10-8-27(9-11-30)34(47-18-14-43-15-19-47)37(51)48-16-12-26(13-17-48)33-21-31(35-36(42)44-24-45-50(33)35)28-6-7-29-23-49(46-32(29)20-28)22-25-4-2-1-3-5-25/h1-11,20-21,23-24,26,34,43H,12-19,22H2,(H2,42,44,45)
InChIKeyBLARXHZHRBJSHG-UHFFFAOYSA-N
XLogP5.75
TPSA109.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.78
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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]-2-piperazin-1-yl-2-[4-(trifluoromethyl)phenyl]ethanone?
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]-2-piperazin-1-yl-2-[4-(trifluoromethyl)phenyl]ethanone (CID 58529884) is 1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-piperazin-1-yl-2-[4-(trifluoromethyl)phenyl]ethanone.
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]-2-piperazin-1-yl-2-[4-(trifluoromethyl)phenyl]ethanone?
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]-2-piperazin-1-yl-2-[4-(trifluoromethyl)phenyl]ethanone is Nc1ncnn2c(C3CCN(C(=O)C(c4ccc(C(F)(F)F)cc4)N4CCNCC4)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]-2-piperazin-1-yl-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is BLARXHZHRBJSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F3N9O/c39-38(40,41)30-10-8-27(9-11-30)34(47-18-14-43-15-19-47)37(51)48-16-12-26(13-17-48)33-21-31(35-36(42)44-24-45-50(33)35)28-6-7-29-23-49(46-32(29)20-28)22-25-4-2-1-3-5-25/h1-11,20-21,23-24,26,34,43H,12-19,22H2,(H2,42,44,45).
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]-2-piperazin-1-yl-2-[4-(trifluoromethyl)phenyl]ethanone?
1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-2-piperazin-1-yl-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 693.78 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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]-2-piperazin-1-yl-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58529884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).