7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid

C18H17F4N7O3 — CID 118742756

IUPAC7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CCc3nnc(COc4ccccn4)n3CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16FN7O.C2HF3O2/c17-12-9-19-16(20-10-12)23-6-4-13-21-22-14(24(13)8-7-23)11-25-15-3-1-2-5-18-15;3-2(4,5)1(6)7/h1-3,5,9-10H,4,6-8,11H2;(H,6,7)
InChIKeyWHRFOKWSDMDSDM-UHFFFAOYSA-N
MW455.37 g/mol
LogP1.88
Rot. Bonds4

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

7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118742756) has the molecular formula C18H17F4N7O3 and a molecular weight of 455.37 g/mol. Its IUPAC name is 7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118742756
Molecular FormulaC18H17F4N7O3
Molecular Weight455.37 g/mol
Exact Mass455.13
IUPAC Name7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CCc3nnc(COc4ccccn4)n3CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16FN7O.C2HF3O2/c17-12-9-19-16(20-10-12)23-6-4-13-21-22-14(24(13)8-7-23)11-25-15-3-1-2-5-18-15;3-2(4,5)1(6)7/h1-3,5,9-10H,4,6-8,11H2;(H,6,7)
InChIKeyWHRFOKWSDMDSDM-UHFFFAOYSA-N
XLogP1.88
TPSA119.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.37
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 118742756) is 7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid is Fc1cnc(N2CCc3nnc(COc4ccccn4)n3CC2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is WHRFOKWSDMDSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN7O.C2HF3O2/c17-12-9-19-16(20-10-12)23-6-4-13-21-22-14(24(13)8-7-23)11-25-15-3-1-2-5-18-15;3-2(4,5)1(6)7/h1-3,5,9-10H,4,6-8,11H2;(H,6,7).
What are the key properties of 7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 455.37 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).