7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid

C20H23F3N6O2 — CID 118742382

IUPAC7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CCc3nnc(Cn4cccc4)n3CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N6.C2HF3O2/c1-15-5-4-6-16(19-15)13-23-10-7-17-20-21-18(24(17)12-11-23)14-22-8-2-3-9-22;3-2(4,5)1(6)7/h2-6,8-9H,7,10-14H2,1H3;(H,6,7)
InChIKeyGVZQEFMUCYLVOD-UHFFFAOYSA-N
MW436.44 g/mol
LogP2.52
Rot. Bonds4

About 7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid

7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118742382) has the molecular formula C20H23F3N6O2 and a molecular weight of 436.44 g/mol. Its IUPAC name is 7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118742382
Molecular FormulaC20H23F3N6O2
Molecular Weight436.44 g/mol
Exact Mass436.18
IUPAC Name7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CCc3nnc(Cn4cccc4)n3CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N6.C2HF3O2/c1-15-5-4-6-16(19-15)13-23-10-7-17-20-21-18(24(17)12-11-23)14-22-8-2-3-9-22;3-2(4,5)1(6)7/h2-6,8-9H,7,10-14H2,1H3;(H,6,7)
InChIKeyGVZQEFMUCYLVOD-UHFFFAOYSA-N
XLogP2.52
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 118742382) is 7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid is Cc1cccc(CN2CCc3nnc(Cn4cccc4)n3CC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is GVZQEFMUCYLVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6.C2HF3O2/c1-15-5-4-6-16(19-15)13-23-10-7-17-20-21-18(24(17)12-11-23)14-22-8-2-3-9-22;3-2(4,5)1(6)7/h2-6,8-9H,7,10-14H2,1H3;(H,6,7).
What are the key properties of 7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 436.44 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).