(1-methylpyrrol-2-yl)-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid

C19H19F3N6O4 — CID 118745173

IUPAC(1-methylpyrrol-2-yl)-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCn1cccc1C(=O)N1CCn2nnc(COc3cccnc3)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N6O2.C2HF3O2/c1-21-7-3-5-15(21)17(24)22-8-9-23-16(11-22)14(19-20-23)12-25-13-4-2-6-18-10-13;3-2(4,5)1(6)7/h2-7,10H,8-9,11-12H2,1H3;(H,6,7)
InChIKeyIRYSJHPDRUJKMM-UHFFFAOYSA-N
MW452.39 g/mol
LogP1.88
Rot. Bonds4

About (1-methylpyrrol-2-yl)-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid

(1-methylpyrrol-2-yl)-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 118745173) has the molecular formula C19H19F3N6O4 and a molecular weight of 452.39 g/mol. Its IUPAC name is (1-methylpyrrol-2-yl)-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1-methylpyrrol-2-yl)-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID118745173
Molecular FormulaC19H19F3N6O4
Molecular Weight452.39 g/mol
Exact Mass452.14
IUPAC Name(1-methylpyrrol-2-yl)-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCn1cccc1C(=O)N1CCn2nnc(COc3cccnc3)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N6O2.C2HF3O2/c1-21-7-3-5-15(21)17(24)22-8-9-23-16(11-22)14(19-20-23)12-25-13-4-2-6-18-10-13;3-2(4,5)1(6)7/h2-7,10H,8-9,11-12H2,1H3;(H,6,7)
InChIKeyIRYSJHPDRUJKMM-UHFFFAOYSA-N
XLogP1.88
TPSA115.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrol-2-yl)-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (1-methylpyrrol-2-yl)-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid (CID 118745173) is (1-methylpyrrol-2-yl)-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1-methylpyrrol-2-yl)-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1-methylpyrrol-2-yl)-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid is Cn1cccc1C(=O)N1CCn2nnc(COc3cccnc3)c2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (1-methylpyrrol-2-yl)-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is IRYSJHPDRUJKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2.C2HF3O2/c1-21-7-3-5-15(21)17(24)22-8-9-23-16(11-22)14(19-20-23)12-25-13-4-2-6-18-10-13;3-2(4,5)1(6)7/h2-7,10H,8-9,11-12H2,1H3;(H,6,7).
What are the key properties of (1-methylpyrrol-2-yl)-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid?
(1-methylpyrrol-2-yl)-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 452.39 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrol-2-yl)-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).