Trelagliptin

Name: Trelagliptin — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₈H₂₀FN₅O₂ — CID 15983988

💊View drug profile → trelagliptin

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile

SMILESCn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O

InChIInChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1

InChIKeyIWYJYHUNXVAVAA-OAHLLOKOSA-N

MW357.39 g/mol

LogP0.53

Rot. Bonds3

About Trelagliptin

Trelagliptin (PubChem CID 15983988) has the molecular formula C₁₈H₂₀FN₅O₂ and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name	Trelagliptin
PubChem CID	15983988
Molecular Formula	C₁₈H₂₀FN₅O₂
Molecular Weight	357.39 g/mol
Exact Mass	357.16
IUPAC Name	2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile
SMILES	Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O
InChI	InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1
InChIKey	IWYJYHUNXVAVAA-OAHLLOKOSA-N
XLogP	0.53
TPSA	97.05 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	3
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.39
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Related Compounds

Frequently Asked Questions

What is the IUPAC name of Trelagliptin?

The IUPAC name of Trelagliptin (CID 15983988) is 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile.

What is the SMILES notation for Trelagliptin?

The canonical SMILES for Trelagliptin is Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O.

What is the InChIKey of Trelagliptin?

The InChIKey is IWYJYHUNXVAVAA-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1.

What are the key properties of Trelagliptin?

Trelagliptin has a molecular weight of 357.39 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Trelagliptin is sourced from PubChem (CID 15983988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules: T · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 15983988 — identifiers, structure, computed properties (public domain)
DrugCentral drug card 5013 — approved-drug record (CC BY-SA 4.0)

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