XZYBKGABEYIYTL-CHRVHRIGSA-N

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

C₃₁H₃₃F₃N₆O₃ — CID 155324572

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

IUPAC3-[3-[5-[[2-(hydroxymethyl)-1,4-oxazepan-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

SMILESCn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCCOC(CO)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1

InChIInChI=1S/C31H33F3N6O3/c1-38-19-36-37-28(38)13-30(11-21(12-30)14-35)22-4-2-5-23(10-22)40-17-26-25(29(40)42)8-20(9-27(26)31(32,33)34)15-39-6-3-7-43-24(16-39)18-41/h2,4-5,8-10,19,21,24,41H,3,6-7,11-13,15-18H2,1H3

InChIKeyXZYBKGABEYIYTL-UHFFFAOYSA-N

MW594.64 g/mol

LogP3.99

Rot. Bonds7

About XZYBKGABEYIYTL-CHRVHRIGSA-N

XZYBKGABEYIYTL-CHRVHRIGSA-N (PubChem CID 155324572) has the molecular formula C₃₁H₃₃F₃N₆O₃ and a molecular weight of 594.64 g/mol. Its IUPAC name is 3-[3-[5-[[2-(hydroxymethyl)-1,4-oxazepan-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	XZYBKGABEYIYTL-CHRVHRIGSA-N
PubChem CID	155324572
Molecular Formula	C₃₁H₃₃F₃N₆O₃
Molecular Weight	594.64 g/mol
Exact Mass	594.26
IUPAC Name	3-[3-[5-[[2-(hydroxymethyl)-1,4-oxazepan-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	Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCCOC(CO)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1
InChI	InChI=1S/C31H33F3N6O3/c1-38-19-36-37-28(38)13-30(11-21(12-30)14-35)22-4-2-5-23(10-22)40-17-26-25(29(40)42)8-20(9-27(26)31(32,33)34)15-39-6-3-7-43-24(16-39)18-41/h2,4-5,8-10,19,21,24,41H,3,6-7,11-13,15-18H2,1H3
InChIKey	XZYBKGABEYIYTL-UHFFFAOYSA-N
XLogP	3.99
TPSA	107.51 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of XZYBKGABEYIYTL-CHRVHRIGSA-N?

The IUPAC name of XZYBKGABEYIYTL-CHRVHRIGSA-N (CID 155324572) is 3-[3-[5-[[2-(hydroxymethyl)-1,4-oxazepan-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 XZYBKGABEYIYTL-CHRVHRIGSA-N?

The canonical SMILES for XZYBKGABEYIYTL-CHRVHRIGSA-N is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCCOC(CO)C5)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.

What is the InChIKey of XZYBKGABEYIYTL-CHRVHRIGSA-N?

The InChIKey is XZYBKGABEYIYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O3/c1-38-19-36-37-28(38)13-30(11-21(12-30)14-35)22-4-2-5-23(10-22)40-17-26-25(29(40)42)8-20(9-27(26)31(32,33)34)15-39-6-3-7-43-24(16-39)18-41/h2,4-5,8-10,19,21,24,41H,3,6-7,11-13,15-18H2,1H3.

What are the key properties of XZYBKGABEYIYTL-CHRVHRIGSA-N?

XZYBKGABEYIYTL-CHRVHRIGSA-N has a molecular weight of 594.64 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for XZYBKGABEYIYTL-CHRVHRIGSA-N is sourced from PubChem (CID 155324572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 155324572 — identifiers, structure, computed properties (public domain)

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