1-[2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C19H18F3N5O3 — CID 118742716

IUPAC1-[2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCCC1c1nnn2cc(-c3ccncc3)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17N5O.C2HF3O2/c1-12(23)21-10-2-3-15(21)17-16-5-4-14(11-22(16)20-19-17)13-6-8-18-9-7-13;3-2(4,5)1(6)7/h4-9,11,15H,2-3,10H2,1H3;(H,6,7)
InChIKeySCPBTTBLUWRQEO-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.11
Rot. Bonds2

About 1-[2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

1-[2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 118742716) has the molecular formula C19H18F3N5O3 and a molecular weight of 421.38 g/mol. Its IUPAC name is 1-[2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID118742716
Molecular FormulaC19H18F3N5O3
Molecular Weight421.38 g/mol
Exact Mass421.14
IUPAC Name1-[2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCCC1c1nnn2cc(-c3ccncc3)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17N5O.C2HF3O2/c1-12(23)21-10-2-3-15(21)17-16-5-4-14(11-22(16)20-19-17)13-6-8-18-9-7-13;3-2(4,5)1(6)7/h4-9,11,15H,2-3,10H2,1H3;(H,6,7)
InChIKeySCPBTTBLUWRQEO-UHFFFAOYSA-N
XLogP3.11
TPSA100.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 118742716) is 1-[2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CCCC1c1nnn2cc(-c3ccncc3)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is SCPBTTBLUWRQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O.C2HF3O2/c1-12(23)21-10-2-3-15(21)17-16-5-4-14(11-22(16)20-19-17)13-6-8-18-9-7-13;3-2(4,5)1(6)7/h4-9,11,15H,2-3,10H2,1H3;(H,6,7).
What are the key properties of 1-[2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 421.38 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).