4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S,6S)-2,2,5,6-tetramethyl-3-oxomorpholin-4-yl]benzonitrile

C22H21F3N6O2 — CID 130363568

IUPAC4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S,6S)-2,2,5,6-tetramethyl-3-oxomorpholin-4-yl]benzonitrile
SMILESC[C@@H]1OC(C)(C)C(=O)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)[C@H]1C
InChIInChI=1S/C22H21F3N6O2/c1-11-12(2)33-21(3,4)20(32)30(11)16-7-13(5-6-14(16)9-26)17-8-15(22(23,24)25)18-19(27)28-10-29-31(17)18/h5-8,10-12H,1-4H3,(H2,27,28,29)/t11-,12-/m0/s1
InChIKeyHNKLUXSZXIDIAN-RYUDHWBXSA-N
MW458.44 g/mol
LogP3.79
Rot. Bonds2

About 4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S,6S)-2,2,5,6-tetramethyl-3-oxomorpholin-4-yl]benzonitrile

4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S,6S)-2,2,5,6-tetramethyl-3-oxomorpholin-4-yl]benzonitrile (PubChem CID 130363568) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is 4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S,6S)-2,2,5,6-tetramethyl-3-oxomorpholin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S,6S)-2,2,5,6-tetramethyl-3-oxomorpholin-4-yl]benzonitrile
PubChem CID130363568
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Name4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S,6S)-2,2,5,6-tetramethyl-3-oxomorpholin-4-yl]benzonitrile
SMILESC[C@@H]1OC(C)(C)C(=O)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)[C@H]1C
InChIInChI=1S/C22H21F3N6O2/c1-11-12(2)33-21(3,4)20(32)30(11)16-7-13(5-6-14(16)9-26)17-8-15(22(23,24)25)18-19(27)28-10-29-31(17)18/h5-8,10-12H,1-4H3,(H2,27,28,29)/t11-,12-/m0/s1
InChIKeyHNKLUXSZXIDIAN-RYUDHWBXSA-N
XLogP3.79
TPSA109.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S,6S)-2,2,5,6-tetramethyl-3-oxomorpholin-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S,6S)-2,2,5,6-tetramethyl-3-oxomorpholin-4-yl]benzonitrile?
The IUPAC name of 4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S,6S)-2,2,5,6-tetramethyl-3-oxomorpholin-4-yl]benzonitrile (CID 130363568) is 4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S,6S)-2,2,5,6-tetramethyl-3-oxomorpholin-4-yl]benzonitrile.
What is the SMILES notation for 4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S,6S)-2,2,5,6-tetramethyl-3-oxomorpholin-4-yl]benzonitrile?
The canonical SMILES for 4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S,6S)-2,2,5,6-tetramethyl-3-oxomorpholin-4-yl]benzonitrile is C[C@@H]1OC(C)(C)C(=O)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)[C@H]1C.
What is the InChIKey of 4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S,6S)-2,2,5,6-tetramethyl-3-oxomorpholin-4-yl]benzonitrile?
The InChIKey is HNKLUXSZXIDIAN-RYUDHWBXSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c1-11-12(2)33-21(3,4)20(32)30(11)16-7-13(5-6-14(16)9-26)17-8-15(22(23,24)25)18-19(27)28-10-29-31(17)18/h5-8,10-12H,1-4H3,(H2,27,28,29)/t11-,12-/m0/s1.
What are the key properties of 4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S,6S)-2,2,5,6-tetramethyl-3-oxomorpholin-4-yl]benzonitrile?
4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S,6S)-2,2,5,6-tetramethyl-3-oxomorpholin-4-yl]benzonitrile has a molecular weight of 458.44 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S,6S)-2,2,5,6-tetramethyl-3-oxomorpholin-4-yl]benzonitrile is sourced from PubChem (CID 130363568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).