2-(5-fluoro-2-pyridinyl)-1-[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid

C16H17F4N5O4 — CID 155869867

IUPAC2-(5-fluoro-2-pyridinyl)-1-[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccc(F)cn1)N1CCCn2nnc(CO)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16FN5O2.C2HF3O2/c15-10-2-3-11(16-7-10)6-14(22)19-4-1-5-20-13(8-19)12(9-21)17-18-20;3-2(4,5)1(6)7/h2-3,7,21H,1,4-6,8-9H2;(H,6,7)
InChIKeyDFEDHFMSGWFVBS-UHFFFAOYSA-N
MW419.34 g/mol
LogP0.91
Rot. Bonds3

About 2-(5-fluoro-2-pyridinyl)-1-[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid

2-(5-fluoro-2-pyridinyl)-1-[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155869867) has the molecular formula C16H17F4N5O4 and a molecular weight of 419.34 g/mol. Its IUPAC name is 2-(5-fluoro-2-pyridinyl)-1-[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(5-fluoro-2-pyridinyl)-1-[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155869867
Molecular FormulaC16H17F4N5O4
Molecular Weight419.34 g/mol
Exact Mass419.12
IUPAC Name2-(5-fluoro-2-pyridinyl)-1-[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccc(F)cn1)N1CCCn2nnc(CO)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16FN5O2.C2HF3O2/c15-10-2-3-11(16-7-10)6-14(22)19-4-1-5-20-13(8-19)12(9-21)17-18-20;3-2(4,5)1(6)7/h2-3,7,21H,1,4-6,8-9H2;(H,6,7)
InChIKeyDFEDHFMSGWFVBS-UHFFFAOYSA-N
XLogP0.91
TPSA121.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(5-fluoro-2-pyridinyl)-1-[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-pyridinyl)-1-[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(5-fluoro-2-pyridinyl)-1-[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155869867) is 2-(5-fluoro-2-pyridinyl)-1-[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(5-fluoro-2-pyridinyl)-1-[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(5-fluoro-2-pyridinyl)-1-[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid is O=C(Cc1ccc(F)cn1)N1CCCn2nnc(CO)c2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(5-fluoro-2-pyridinyl)-1-[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is DFEDHFMSGWFVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN5O2.C2HF3O2/c15-10-2-3-11(16-7-10)6-14(22)19-4-1-5-20-13(8-19)12(9-21)17-18-20;3-2(4,5)1(6)7/h2-3,7,21H,1,4-6,8-9H2;(H,6,7).
What are the key properties of 2-(5-fluoro-2-pyridinyl)-1-[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid?
2-(5-fluoro-2-pyridinyl)-1-[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 419.34 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-pyridinyl)-1-[3-(hydroxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).