8-(5-fluoropyrimidin-2-yl)-3-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid

C16H16F4N8O2 — CID 118742640

IUPAC8-(5-fluoropyrimidin-2-yl)-3-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CCCn3c(nnc3Cn3ccnc3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15FN8.C2HF3O2/c15-11-6-17-14(18-7-11)22-3-1-4-23-12(19-20-13(23)9-22)8-21-5-2-16-10-21;3-2(4,5)1(6)7/h2,5-7,10H,1,3-4,8-9H2;(H,6,7)
InChIKeyYAJVXWVUSZCOTI-UHFFFAOYSA-N
MW428.35 g/mol
LogP1.50
Rot. Bonds3

About 8-(5-fluoropyrimidin-2-yl)-3-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid

8-(5-fluoropyrimidin-2-yl)-3-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118742640) has the molecular formula C16H16F4N8O2 and a molecular weight of 428.35 g/mol. Its IUPAC name is 8-(5-fluoropyrimidin-2-yl)-3-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(5-fluoropyrimidin-2-yl)-3-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118742640
Molecular FormulaC16H16F4N8O2
Molecular Weight428.35 g/mol
Exact Mass428.13
IUPAC Name8-(5-fluoropyrimidin-2-yl)-3-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CCCn3c(nnc3Cn3ccnc3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15FN8.C2HF3O2/c15-11-6-17-14(18-7-11)22-3-1-4-23-12(19-20-13(23)9-22)8-21-5-2-16-10-21;3-2(4,5)1(6)7/h2,5-7,10H,1,3-4,8-9H2;(H,6,7)
InChIKeyYAJVXWVUSZCOTI-UHFFFAOYSA-N
XLogP1.50
TPSA114.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.35
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-(5-fluoropyrimidin-2-yl)-3-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(5-fluoropyrimidin-2-yl)-3-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(5-fluoropyrimidin-2-yl)-3-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 118742640) is 8-(5-fluoropyrimidin-2-yl)-3-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(5-fluoropyrimidin-2-yl)-3-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(5-fluoropyrimidin-2-yl)-3-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid is Fc1cnc(N2CCCn3c(nnc3Cn3ccnc3)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(5-fluoropyrimidin-2-yl)-3-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is YAJVXWVUSZCOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN8.C2HF3O2/c15-11-6-17-14(18-7-11)22-3-1-4-23-12(19-20-13(23)9-22)8-21-5-2-16-10-21;3-2(4,5)1(6)7/h2,5-7,10H,1,3-4,8-9H2;(H,6,7).
What are the key properties of 8-(5-fluoropyrimidin-2-yl)-3-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
8-(5-fluoropyrimidin-2-yl)-3-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 428.35 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-fluoropyrimidin-2-yl)-3-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).