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

C17H17F4N7O2 — CID 118742636

IUPAC8-(5-fluoropyrimidin-2-yl)-3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CCCn3c(nnc3Cn3cccc3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16FN7.C2HF3O2/c16-12-8-17-15(18-9-12)22-6-3-7-23-13(19-20-14(23)11-22)10-21-4-1-2-5-21;3-2(4,5)1(6)7/h1-2,4-5,8-9H,3,6-7,10-11H2;(H,6,7)
InChIKeyMXOFVWARHNUXCG-UHFFFAOYSA-N
MW427.36 g/mol
LogP2.10
Rot. Bonds3

About 8-(5-fluoropyrimidin-2-yl)-3-(pyrrol-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-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118742636) has the molecular formula C17H17F4N7O2 and a molecular weight of 427.36 g/mol. Its IUPAC name is 8-(5-fluoropyrimidin-2-yl)-3-(pyrrol-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-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118742636
Molecular FormulaC17H17F4N7O2
Molecular Weight427.36 g/mol
Exact Mass427.14
IUPAC Name8-(5-fluoropyrimidin-2-yl)-3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CCCn3c(nnc3Cn3cccc3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16FN7.C2HF3O2/c16-12-8-17-15(18-9-12)22-6-3-7-23-13(19-20-14(23)11-22)10-21-4-1-2-5-21;3-2(4,5)1(6)7/h1-2,4-5,8-9H,3,6-7,10-11H2;(H,6,7)
InChIKeyMXOFVWARHNUXCG-UHFFFAOYSA-N
XLogP2.10
TPSA101.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-(5-fluoropyrimidin-2-yl)-3-(pyrrol-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-(pyrrol-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-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 118742636) is 8-(5-fluoropyrimidin-2-yl)-3-(pyrrol-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-(pyrrol-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-(pyrrol-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(nnc3Cn3cccc3)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(5-fluoropyrimidin-2-yl)-3-(pyrrol-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 MXOFVWARHNUXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN7.C2HF3O2/c16-12-8-17-15(18-9-12)22-6-3-7-23-13(19-20-14(23)11-22)10-21-4-1-2-5-21;3-2(4,5)1(6)7/h1-2,4-5,8-9H,3,6-7,10-11H2;(H,6,7).
What are the key properties of 8-(5-fluoropyrimidin-2-yl)-3-(pyrrol-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-(pyrrol-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 427.36 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-fluoropyrimidin-2-yl)-3-(pyrrol-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 118742636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).