UALSWYBQKGDEMG-FOLVSLTJSA-N

Name: UALSWYBQKGDEMG-FOLVSLTJSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₁H₁₈F₃N₇O₂ — CID 142422714

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

IUPAC7-methyl-1-[[3-[(1R,5S)-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one

SMILESCn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6ccc(C(F)(F)F)cc6)C[C@@H]45)no3)c(=O)c21

InChIInChI=1S/C21H18F3N7O2/c1-29-9-25-19-17(29)20(32)31(10-26-19)8-15-27-18(28-33-15)16-13-6-30(7-14(13)16)12-4-2-11(3-5-12)21(22,23)24/h2-5,9-10,13-14,16H,6-8H2,1H3/t13-,14+,16?

InChIKeyUALSWYBQKGDEMG-MZBDJJRSSA-N

MW457.42 g/mol

LogP2.43

Rot. Bonds4

About UALSWYBQKGDEMG-FOLVSLTJSA-N

UALSWYBQKGDEMG-FOLVSLTJSA-N (PubChem CID 142422714) has the molecular formula C₂₁H₁₈F₃N₇O₂ and a molecular weight of 457.42 g/mol. Its IUPAC name is 7-methyl-1-[[3-[(1R,5S)-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.

Molecular Properties

Compound Name	UALSWYBQKGDEMG-FOLVSLTJSA-N
PubChem CID	142422714
Molecular Formula	C₂₁H₁₈F₃N₇O₂
Molecular Weight	457.42 g/mol
Exact Mass	457.15
IUPAC Name	7-methyl-1-[[3-[(1R,5S)-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILES	Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6ccc(C(F)(F)F)cc6)C[C@@H]45)no3)c(=O)c21
InChI	InChI=1S/C21H18F3N7O2/c1-29-9-25-19-17(29)20(32)31(10-26-19)8-15-27-18(28-33-15)16-13-6-30(7-14(13)16)12-4-2-11(3-5-12)21(22,23)24/h2-5,9-10,13-14,16H,6-8H2,1H3/t13-,14+,16?
InChIKey	UALSWYBQKGDEMG-MZBDJJRSSA-N
XLogP	2.43
TPSA	94.87 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	4
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.42
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of UALSWYBQKGDEMG-FOLVSLTJSA-N?

The IUPAC name of UALSWYBQKGDEMG-FOLVSLTJSA-N (CID 142422714) is 7-methyl-1-[[3-[(1R,5S)-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.

What is the SMILES notation for UALSWYBQKGDEMG-FOLVSLTJSA-N?

The canonical SMILES for UALSWYBQKGDEMG-FOLVSLTJSA-N is Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6ccc(C(F)(F)F)cc6)C[C@@H]45)no3)c(=O)c21.

What is the InChIKey of UALSWYBQKGDEMG-FOLVSLTJSA-N?

The InChIKey is UALSWYBQKGDEMG-MZBDJJRSSA-N. The full InChI is InChI=1S/C21H18F3N7O2/c1-29-9-25-19-17(29)20(32)31(10-26-19)8-15-27-18(28-33-15)16-13-6-30(7-14(13)16)12-4-2-11(3-5-12)21(22,23)24/h2-5,9-10,13-14,16H,6-8H2,1H3/t13-,14+,16?.

What are the key properties of UALSWYBQKGDEMG-FOLVSLTJSA-N?

UALSWYBQKGDEMG-FOLVSLTJSA-N has a molecular weight of 457.42 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for UALSWYBQKGDEMG-FOLVSLTJSA-N is sourced from PubChem (CID 142422714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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

Sources

PubChem CID 142422714 — identifiers, structure, computed properties (public domain)

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