JYAMUOCSQXLCDG-YOPDCPDTSA-N

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

C₃₁H₃₃F₃N₆O₂ — CID 155324537

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

IUPAC3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile

SMILESC[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)C[C@H](C)O1

InChIInChI=1S/C31H33F3N6O2/c1-19-14-39(15-20(2)42-19)16-21-7-25-26(27(8-21)31(32,33)34)17-40(29(25)41)24-6-4-5-23(9-24)30(10-22(11-30)13-35)12-28-37-36-18-38(28)3/h4-9,18-20,22H,10-12,14-17H2,1-3H3/t19-,20+,22?,30?

InChIKeyJYAMUOCSQXLCDG-GPFKDYBUSA-N

MW578.64 g/mol

LogP5.02

Rot. Bonds6

About JYAMUOCSQXLCDG-YOPDCPDTSA-N

JYAMUOCSQXLCDG-YOPDCPDTSA-N (PubChem CID 155324537) has the molecular formula C₃₁H₃₃F₃N₆O₂ and a molecular weight of 578.64 g/mol. Its IUPAC name is 3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name	JYAMUOCSQXLCDG-YOPDCPDTSA-N
PubChem CID	155324537
Molecular Formula	C₃₁H₃₃F₃N₆O₂
Molecular Weight	578.64 g/mol
Exact Mass	578.26
IUPAC Name	3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
SMILES	C[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)C[C@H](C)O1
InChI	InChI=1S/C31H33F3N6O2/c1-19-14-39(15-20(2)42-19)16-21-7-25-26(27(8-21)31(32,33)34)17-40(29(25)41)24-6-4-5-23(9-24)30(10-22(11-30)13-35)12-28-37-36-18-38(28)3/h4-9,18-20,22H,10-12,14-17H2,1-3H3/t19-,20+,22?,30?
InChIKey	JYAMUOCSQXLCDG-GPFKDYBUSA-N
XLogP	5.02
TPSA	87.28 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of JYAMUOCSQXLCDG-YOPDCPDTSA-N?

The IUPAC name of JYAMUOCSQXLCDG-YOPDCPDTSA-N (CID 155324537) is 3-[3-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile.

What is the SMILES notation for JYAMUOCSQXLCDG-YOPDCPDTSA-N?

The canonical SMILES for JYAMUOCSQXLCDG-YOPDCPDTSA-N is C[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)CC(C#N)C4)c2)C3=O)C[C@H](C)O1.

What is the InChIKey of JYAMUOCSQXLCDG-YOPDCPDTSA-N?

The InChIKey is JYAMUOCSQXLCDG-GPFKDYBUSA-N. The full InChI is InChI=1S/C31H33F3N6O2/c1-19-14-39(15-20(2)42-19)16-21-7-25-26(27(8-21)31(32,33)34)17-40(29(25)41)24-6-4-5-23(9-24)30(10-22(11-30)13-35)12-28-37-36-18-38(28)3/h4-9,18-20,22H,10-12,14-17H2,1-3H3/t19-,20+,22?,30?.

What are the key properties of JYAMUOCSQXLCDG-YOPDCPDTSA-N?

JYAMUOCSQXLCDG-YOPDCPDTSA-N has a molecular weight of 578.64 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for JYAMUOCSQXLCDG-YOPDCPDTSA-N is sourced from PubChem (CID 155324537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 155324537 — identifiers, structure, computed properties (public domain)

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