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;bis(2,2,2-trifluoroacetic acid)

C19H22F7N7O5 — CID 118745664

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;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cnc(N2CCCn3c(CN4CCOCC4)nnc3C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20FN7O.2C2HF3O2/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;2*3-2(4,5)1(6)7/h8-9H,1-7,10-11H2;2*(H,6,7)
InChIKeyOVMGWCTYUBUKLJ-UHFFFAOYSA-N
MW561.42 g/mol
LogP1.72
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;bis(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;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745664) has the molecular formula C19H22F7N7O5 and a molecular weight of 561.42 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;bis(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;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745664
Molecular FormulaC19H22F7N7O5
Molecular Weight561.42 g/mol
Exact Mass561.16
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;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cnc(N2CCCn3c(CN4CCOCC4)nnc3C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20FN7O.2C2HF3O2/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;2*3-2(4,5)1(6)7/h8-9H,1-7,10-11H2;2*(H,6,7)
InChIKeyOVMGWCTYUBUKLJ-UHFFFAOYSA-N
XLogP1.72
TPSA146.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.42
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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;bis(2,2,2-trifluoroacetic acid) with MolForge

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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;bis(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;bis(2,2,2-trifluoroacetic acid) (CID 118745664) 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;bis(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;bis(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;bis(2,2,2-trifluoroacetic acid) is Fc1cnc(N2CCCn3c(CN4CCOCC4)nnc3C2)nc1.O=C(O)C(F)(F)F.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;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OVMGWCTYUBUKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN7O.2C2HF3O2/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;2*3-2(4,5)1(6)7/h8-9H,1-7,10-11H2;2*(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;bis(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;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 561.42 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 10 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;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).