4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;2,2,2-trifluoroacetic acid

C17H21F4N7O3 — CID 155857492

IUPAC4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CCCn3c(CN4CCOCC4)nnc3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20FN7O.C2HF3O2/c16-12-8-17-15(18-9-12)22-2-1-3-23-13(19-20-14(23)11-22)10-21-4-6-24-7-5-21;3-2(4,5)1(6)7/h8-9H,1-7,10-11H2;(H,6,7)
InChIKeyCXAHRGWRTJYTDT-UHFFFAOYSA-N
MW447.39 g/mol
LogP1.08
Rot. Bonds3

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

4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;2,2,2-trifluoroacetic acid (PubChem CID 155857492) has the molecular formula C17H21F4N7O3 and a molecular weight of 447.39 g/mol. Its IUPAC name is 4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;2,2,2-trifluoroacetic acid
PubChem CID155857492
Molecular FormulaC17H21F4N7O3
Molecular Weight447.39 g/mol
Exact Mass447.16
IUPAC Name4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CCCn3c(CN4CCOCC4)nnc3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20FN7O.C2HF3O2/c16-12-8-17-15(18-9-12)22-2-1-3-23-13(19-20-14(23)11-22)10-21-4-6-24-7-5-21;3-2(4,5)1(6)7/h8-9H,1-7,10-11H2;(H,6,7)
InChIKeyCXAHRGWRTJYTDT-UHFFFAOYSA-N
XLogP1.08
TPSA109.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

4-[[8-(furan-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 118746506
7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155855357
8-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745491
3-(pyridin-3-ylmethoxymethyl)-7-pyrimidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155843801
4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)morpholine
CID 157017945
4-(5-fluoropyrimidin-2-yl)-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 171697207
[3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155827930
1-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 118743986
4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)morpholine-2-carboxylic acid
CID 107078251
11-ethyl-2-(5-methylpyrimidin-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155860436
7-(5-fluoropyrimidin-2-yl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 97405262
4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1,4-oxazepane;bis(2,2,2-trifluoroacetic acid)
CID 154886331

Frequently Asked Questions

What is the IUPAC name of 4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;2,2,2-trifluoroacetic acid (CID 155857492) is 4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;2,2,2-trifluoroacetic acid is Fc1cnc(N2CCCn3c(CN4CCOCC4)nnc3C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;2,2,2-trifluoroacetic acid?
The InChIKey is CXAHRGWRTJYTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN7O.C2HF3O2/c16-12-8-17-15(18-9-12)22-2-1-3-23-13(19-20-14(23)11-22)10-21-4-6-24-7-5-21;3-2(4,5)1(6)7/h8-9H,1-7,10-11H2;(H,6,7).
What are the key properties of 4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;2,2,2-trifluoroacetic acid?
4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 447.39 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155857492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).