(6S)-4-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-2,2,6-trimethylmorpholin-3-one

C24H23F4N7O2 — CID 130363202

IUPAC(6S)-4-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-2,2,6-trimethylmorpholin-3-one
SMILESC[C@H]1CN(c2cc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)ccc2F)C(=O)C(C)(C)O1
InChIInChI=1S/C24H23F4N7O2/c1-13-10-33(22(36)23(2,3)37-13)19-8-14(4-5-16(19)25)18-9-15(20-21(29)30-12-32-35(18)20)17-6-7-31-34(17)11-24(26,27)28/h4-9,12-13H,10-11H2,1-3H3,(H2,29,30,32)/t13-/m0/s1
InChIKeyWTLIVXFHVMTOCU-ZDUSSCGKSA-N
MW517.49 g/mol
LogP4.07
Rot. Bonds4

About (6S)-4-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-2,2,6-trimethylmorpholin-3-one

(6S)-4-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-2,2,6-trimethylmorpholin-3-one (PubChem CID 130363202) has the molecular formula C24H23F4N7O2 and a molecular weight of 517.49 g/mol. Its IUPAC name is (6S)-4-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-2,2,6-trimethylmorpholin-3-one.

Molecular Properties

Compound Name(6S)-4-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-2,2,6-trimethylmorpholin-3-one
PubChem CID130363202
Molecular FormulaC24H23F4N7O2
Molecular Weight517.49 g/mol
Exact Mass517.18
IUPAC Name(6S)-4-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-2,2,6-trimethylmorpholin-3-one
SMILESC[C@H]1CN(c2cc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)ccc2F)C(=O)C(C)(C)O1
InChIInChI=1S/C24H23F4N7O2/c1-13-10-33(22(36)23(2,3)37-13)19-8-14(4-5-16(19)25)18-9-15(20-21(29)30-12-32-35(18)20)17-6-7-31-34(17)11-24(26,27)28/h4-9,12-13H,10-11H2,1-3H3,(H2,29,30,32)/t13-/m0/s1
InChIKeyWTLIVXFHVMTOCU-ZDUSSCGKSA-N
XLogP4.07
TPSA103.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.49
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6S)-4-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-2,2,6-trimethylmorpholin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-2,2,6-trimethylmorpholin-3-one?
The IUPAC name of (6S)-4-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-2,2,6-trimethylmorpholin-3-one (CID 130363202) is (6S)-4-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-2,2,6-trimethylmorpholin-3-one.
What is the SMILES notation for (6S)-4-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-2,2,6-trimethylmorpholin-3-one?
The canonical SMILES for (6S)-4-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-2,2,6-trimethylmorpholin-3-one is C[C@H]1CN(c2cc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)ccc2F)C(=O)C(C)(C)O1.
What is the InChIKey of (6S)-4-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-2,2,6-trimethylmorpholin-3-one?
The InChIKey is WTLIVXFHVMTOCU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H23F4N7O2/c1-13-10-33(22(36)23(2,3)37-13)19-8-14(4-5-16(19)25)18-9-15(20-21(29)30-12-32-35(18)20)17-6-7-31-34(17)11-24(26,27)28/h4-9,12-13H,10-11H2,1-3H3,(H2,29,30,32)/t13-/m0/s1.
What are the key properties of (6S)-4-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-2,2,6-trimethylmorpholin-3-one?
(6S)-4-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-2,2,6-trimethylmorpholin-3-one has a molecular weight of 517.49 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-2,2,6-trimethylmorpholin-3-one is sourced from PubChem (CID 130363202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).