2-[(1S)-1-[[6-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

C19H16F3N7O — CID 70675428

IUPAC2-[(1S)-1-[[6-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H](Nc1ncnc(N)c1C(F)(F)F)c1nn2cccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C19H16F3N7O/c1-11(26-16-14(19(20,21)22)15(23)24-10-25-16)17-27-28-9-5-8-13(28)18(30)29(17)12-6-3-2-4-7-12/h2-11H,1H3,(H3,23,24,25,26)/t11-/m0/s1
InChIKeyNNOLOPQNKGAENQ-NSHDSACASA-N
MW415.38 g/mol
LogP3.05
Rot. Bonds4

About 2-[(1S)-1-[[6-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-[(1S)-1-[[6-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 70675428) has the molecular formula C19H16F3N7O and a molecular weight of 415.38 g/mol. Its IUPAC name is 2-[(1S)-1-[[6-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[[6-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID70675428
Molecular FormulaC19H16F3N7O
Molecular Weight415.38 g/mol
Exact Mass415.14
IUPAC Name2-[(1S)-1-[[6-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H](Nc1ncnc(N)c1C(F)(F)F)c1nn2cccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C19H16F3N7O/c1-11(26-16-14(19(20,21)22)15(23)24-10-25-16)17-27-28-9-5-8-13(28)18(30)29(17)12-6-3-2-4-7-12/h2-11H,1H3,(H3,23,24,25,26)/t11-/m0/s1
InChIKeyNNOLOPQNKGAENQ-NSHDSACASA-N
XLogP3.05
TPSA103.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[6-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(1S)-1-[[6-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 70675428) is 2-[(1S)-1-[[6-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(1S)-1-[[6-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(1S)-1-[[6-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is C[C@H](Nc1ncnc(N)c1C(F)(F)F)c1nn2cccc2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[(1S)-1-[[6-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is NNOLOPQNKGAENQ-NSHDSACASA-N. The full InChI is InChI=1S/C19H16F3N7O/c1-11(26-16-14(19(20,21)22)15(23)24-10-25-16)17-27-28-9-5-8-13(28)18(30)29(17)12-6-3-2-4-7-12/h2-11H,1H3,(H3,23,24,25,26)/t11-/m0/s1.
What are the key properties of 2-[(1S)-1-[[6-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(1S)-1-[[6-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 415.38 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[6-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 70675428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).