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

C20H25F3N6O3 — CID 118742388

IUPAC1-[[8-[(6-methyl-2-pyridinyl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CCCn3c(nnc3CN3CCCC3=O)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O.C2HF3O2/c1-14-5-2-6-15(19-14)11-22-8-4-10-24-16(12-22)20-21-17(24)13-23-9-3-7-18(23)25;3-2(4,5)1(6)7/h2,5-6H,3-4,7-13H2,1H3;(H,6,7)
InChIKeyYICKUGUWRKKKLZ-UHFFFAOYSA-N
MW454.45 g/mol
LogP2.14
Rot. Bonds4

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

1-[[8-[(6-methyl-2-pyridinyl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118742388) has the molecular formula C20H25F3N6O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is 1-[[8-[(6-methyl-2-pyridinyl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[8-[(6-methyl-2-pyridinyl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID118742388
Molecular FormulaC20H25F3N6O3
Molecular Weight454.45 g/mol
Exact Mass454.19
IUPAC Name1-[[8-[(6-methyl-2-pyridinyl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CCCn3c(nnc3CN3CCCC3=O)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O.C2HF3O2/c1-14-5-2-6-15(19-14)11-22-8-4-10-24-16(12-22)20-21-17(24)13-23-9-3-7-18(23)25;3-2(4,5)1(6)7/h2,5-6H,3-4,7-13H2,1H3;(H,6,7)
InChIKeyYICKUGUWRKKKLZ-UHFFFAOYSA-N
XLogP2.14
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[8-[(6-methyl-2-pyridinyl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][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-[[8-[(6-methyl-2-pyridinyl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[8-[(6-methyl-2-pyridinyl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 118742388) is 1-[[8-[(6-methyl-2-pyridinyl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[8-[(6-methyl-2-pyridinyl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[8-[(6-methyl-2-pyridinyl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is Cc1cccc(CN2CCCn3c(nnc3CN3CCCC3=O)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[[8-[(6-methyl-2-pyridinyl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is YICKUGUWRKKKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O.C2HF3O2/c1-14-5-2-6-15(19-14)11-22-8-4-10-24-16(12-22)20-21-17(24)13-23-9-3-7-18(23)25;3-2(4,5)1(6)7/h2,5-6H,3-4,7-13H2,1H3;(H,6,7).
What are the key properties of 1-[[8-[(6-methyl-2-pyridinyl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
1-[[8-[(6-methyl-2-pyridinyl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 454.45 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[8-[(6-methyl-2-pyridinyl)methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).