5-(pyridin-2-ylmethyl)-3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

C19H21F3N6O2 — CID 118742934

IUPAC5-(pyridin-2-ylmethyl)-3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CN2CCCn3nnc(Cn4cccc4)c3C2)nc1
InChIInChI=1S/C17H20N6.C2HF3O2/c1-2-7-18-15(6-1)12-22-10-5-11-23-17(14-22)16(19-20-23)13-21-8-3-4-9-21;3-2(4,5)1(6)7/h1-4,6-9H,5,10-14H2;(H,6,7)
InChIKeyNROVZNFSOWCQIX-UHFFFAOYSA-N
MW422.41 g/mol
LogP2.56
Rot. Bonds4

About 5-(pyridin-2-ylmethyl)-3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

5-(pyridin-2-ylmethyl)-3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118742934) has the molecular formula C19H21F3N6O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is 5-(pyridin-2-ylmethyl)-3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(pyridin-2-ylmethyl)-3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118742934
Molecular FormulaC19H21F3N6O2
Molecular Weight422.41 g/mol
Exact Mass422.17
IUPAC Name5-(pyridin-2-ylmethyl)-3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CN2CCCn3nnc(Cn4cccc4)c3C2)nc1
InChIInChI=1S/C17H20N6.C2HF3O2/c1-2-7-18-15(6-1)12-22-10-5-11-23-17(14-22)16(19-20-23)13-21-8-3-4-9-21;3-2(4,5)1(6)7/h1-4,6-9H,5,10-14H2;(H,6,7)
InChIKeyNROVZNFSOWCQIX-UHFFFAOYSA-N
XLogP2.56
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(pyridin-2-ylmethyl)-3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(pyridin-2-ylmethyl)-3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 118742934) is 5-(pyridin-2-ylmethyl)-3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(pyridin-2-ylmethyl)-3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(pyridin-2-ylmethyl)-3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(CN2CCCn3nnc(Cn4cccc4)c3C2)nc1.
What is the InChIKey of 5-(pyridin-2-ylmethyl)-3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is NROVZNFSOWCQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6.C2HF3O2/c1-2-7-18-15(6-1)12-22-10-5-11-23-17(14-22)16(19-20-23)13-21-8-3-4-9-21;3-2(4,5)1(6)7/h1-4,6-9H,5,10-14H2;(H,6,7).
What are the key properties of 5-(pyridin-2-ylmethyl)-3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
5-(pyridin-2-ylmethyl)-3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 422.41 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyridin-2-ylmethyl)-3-(pyrrol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).