PHSQWBBWKDLQOX-VWLOTQADSA-N

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

C₂₈H₂₈F₃N₃O₄S — CID 118282321

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

IUPAC(7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide

SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)C(=O)N(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1

InChIInChI=1S/C28H28F3N3O4S/c1-4-39(37,38)22-11-7-18(8-12-22)14-33-26(35)20-13-23-24(32-15-20)25(17(2)3)34(27(23)36)16-19-5-9-21(10-6-19)28(29,30)31/h5-13,15,17,25H,4,14,16H2,1-3H3,(H,33,35)/t25-/m0/s1

InChIKeyPHSQWBBWKDLQOX-VWLOTQADSA-N

MW559.61 g/mol

LogP5.18

Rot. Bonds8

About PHSQWBBWKDLQOX-VWLOTQADSA-N

PHSQWBBWKDLQOX-VWLOTQADSA-N (PubChem CID 118282321) has the molecular formula C₂₈H₂₈F₃N₃O₄S and a molecular weight of 559.61 g/mol. Its IUPAC name is (7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name	PHSQWBBWKDLQOX-VWLOTQADSA-N
PubChem CID	118282321
Molecular Formula	C₂₈H₂₈F₃N₃O₄S
Molecular Weight	559.61 g/mol
Exact Mass	559.18
IUPAC Name	(7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide
SMILES	CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)C(=O)N(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1
InChI	InChI=1S/C28H28F3N3O4S/c1-4-39(37,38)22-11-7-18(8-12-22)14-33-26(35)20-13-23-24(32-15-20)25(17(2)3)34(27(23)36)16-19-5-9-21(10-6-19)28(29,30)31/h5-13,15,17,25H,4,14,16H2,1-3H3,(H,33,35)/t25-/m0/s1
InChIKey	PHSQWBBWKDLQOX-VWLOTQADSA-N
XLogP	5.18
TPSA	96.44 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.61
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of PHSQWBBWKDLQOX-VWLOTQADSA-N?

The IUPAC name of PHSQWBBWKDLQOX-VWLOTQADSA-N (CID 118282321) is (7S)-N-[(4-ethylsulfonylphenyl)methyl]-5-oxo-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-3-carboxamide.

What is the SMILES notation for PHSQWBBWKDLQOX-VWLOTQADSA-N?

The canonical SMILES for PHSQWBBWKDLQOX-VWLOTQADSA-N is CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)C(=O)N(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)cc1.

What is the InChIKey of PHSQWBBWKDLQOX-VWLOTQADSA-N?

The InChIKey is PHSQWBBWKDLQOX-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28F3N3O4S/c1-4-39(37,38)22-11-7-18(8-12-22)14-33-26(35)20-13-23-24(32-15-20)25(17(2)3)34(27(23)36)16-19-5-9-21(10-6-19)28(29,30)31/h5-13,15,17,25H,4,14,16H2,1-3H3,(H,33,35)/t25-/m0/s1.

What are the key properties of PHSQWBBWKDLQOX-VWLOTQADSA-N?

PHSQWBBWKDLQOX-VWLOTQADSA-N has a molecular weight of 559.61 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for PHSQWBBWKDLQOX-VWLOTQADSA-N is sourced from PubChem (CID 118282321), 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 118282321 — identifiers, structure, computed properties (public domain)

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