1-[[7-(pyridin-2-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

C19H23F3N6O3 — CID 118742399

IUPAC1-[[7-(pyridin-2-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
SMILESO=C(O)C(F)(F)F.O=C1CCCN1Cc1nnc2n1CCN(Cc1ccccn1)CC2
InChIInChI=1S/C17H22N6O.C2HF3O2/c24-17-5-3-8-22(17)13-16-20-19-15-6-9-21(10-11-23(15)16)12-14-4-1-2-7-18-14;3-2(4,5)1(6)7/h1-2,4,7H,3,5-6,8-13H2;(H,6,7)
InChIKeySRVUCYCTLLXPRO-UHFFFAOYSA-N
MW440.43 g/mol
LogP1.49
Rot. Bonds4

About 1-[[7-(pyridin-2-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

1-[[7-(pyridin-2-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 (PubChem CID 118742399) has the molecular formula C19H23F3N6O3 and a molecular weight of 440.43 g/mol. Its IUPAC name is 1-[[7-(pyridin-2-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.

Molecular Properties

Compound Name1-[[7-(pyridin-2-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
PubChem CID118742399
Molecular FormulaC19H23F3N6O3
Molecular Weight440.43 g/mol
Exact Mass440.18
IUPAC Name1-[[7-(pyridin-2-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
SMILESO=C(O)C(F)(F)F.O=C1CCCN1Cc1nnc2n1CCN(Cc1ccccn1)CC2
InChIInChI=1S/C17H22N6O.C2HF3O2/c24-17-5-3-8-22(17)13-16-20-19-15-6-9-21(10-11-23(15)16)12-14-4-1-2-7-18-14;3-2(4,5)1(6)7/h1-2,4,7H,3,5-6,8-13H2;(H,6,7)
InChIKeySRVUCYCTLLXPRO-UHFFFAOYSA-N
XLogP1.49
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[7-(pyridin-2-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-(pyridin-2-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?
The IUPAC name of 1-[[7-(pyridin-2-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 118742399) is 1-[[7-(pyridin-2-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.
What is the SMILES notation for 1-[[7-(pyridin-2-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?
The canonical SMILES for 1-[[7-(pyridin-2-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 is O=C(O)C(F)(F)F.O=C1CCCN1Cc1nnc2n1CCN(Cc1ccccn1)CC2.
What is the InChIKey of 1-[[7-(pyridin-2-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?
The InChIKey is SRVUCYCTLLXPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O.C2HF3O2/c24-17-5-3-8-22(17)13-16-20-19-15-6-9-21(10-11-23(15)16)12-14-4-1-2-7-18-14;3-2(4,5)1(6)7/h1-2,4,7H,3,5-6,8-13H2;(H,6,7).
What are the key properties of 1-[[7-(pyridin-2-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?
1-[[7-(pyridin-2-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 has a molecular weight of 440.43 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-(pyridin-2-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 is sourced from PubChem (CID 118742399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).