QYOVJUNWEKROME-FQEVSTJZSA-N

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

C₂₉H₃₁F₄N₃O₅ — CID 146224471

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

IUPAC3-[[6-[[(2S)-1-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]hexan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid

SMILESCCCC[C@@H](COc1ccc(-c2ccc(C(F)(F)F)cc2F)c(OC)c1)Nc1ccc(C(=O)NCCC(=O)O)cn1

InChIInChI=1S/C29H31F4N3O5/c1-3-4-5-20(36-26-11-6-18(16-35-26)28(39)34-13-12-27(37)38)17-41-21-8-10-23(25(15-21)40-2)22-9-7-19(14-24(22)30)29(31,32)33/h6-11,14-16,20H,3-5,12-13,17H2,1-2H3,(H,34,39)(H,35,36)(H,37,38)/t20-/m0/s1

InChIKeyQYOVJUNWEKROME-FQEVSTJZSA-N

MW577.58 g/mol

LogP6.17

Rot. Bonds14

About QYOVJUNWEKROME-FQEVSTJZSA-N

QYOVJUNWEKROME-FQEVSTJZSA-N (PubChem CID 146224471) has the molecular formula C₂₉H₃₁F₄N₃O₅ and a molecular weight of 577.58 g/mol. Its IUPAC name is 3-[[6-[[(2S)-1-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]hexan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name	QYOVJUNWEKROME-FQEVSTJZSA-N
PubChem CID	146224471
Molecular Formula	C₂₉H₃₁F₄N₃O₅
Molecular Weight	577.58 g/mol
Exact Mass	577.22
IUPAC Name	3-[[6-[[(2S)-1-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]hexan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid
SMILES	CCCC[C@@H](COc1ccc(-c2ccc(C(F)(F)F)cc2F)c(OC)c1)Nc1ccc(C(=O)NCCC(=O)O)cn1
InChI	InChI=1S/C29H31F4N3O5/c1-3-4-5-20(36-26-11-6-18(16-35-26)28(39)34-13-12-27(37)38)17-41-21-8-10-23(25(15-21)40-2)22-9-7-19(14-24(22)30)29(31,32)33/h6-11,14-16,20H,3-5,12-13,17H2,1-2H3,(H,34,39)(H,35,36)(H,37,38)/t20-/m0/s1
InChIKey	QYOVJUNWEKROME-FQEVSTJZSA-N
XLogP	6.17
TPSA	109.78 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	14
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.58
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of QYOVJUNWEKROME-FQEVSTJZSA-N?

The IUPAC name of QYOVJUNWEKROME-FQEVSTJZSA-N (CID 146224471) is 3-[[6-[[(2S)-1-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]hexan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for QYOVJUNWEKROME-FQEVSTJZSA-N?

The canonical SMILES for QYOVJUNWEKROME-FQEVSTJZSA-N is CCCC[C@@H](COc1ccc(-c2ccc(C(F)(F)F)cc2F)c(OC)c1)Nc1ccc(C(=O)NCCC(=O)O)cn1.

What is the InChIKey of QYOVJUNWEKROME-FQEVSTJZSA-N?

The InChIKey is QYOVJUNWEKROME-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H31F4N3O5/c1-3-4-5-20(36-26-11-6-18(16-35-26)28(39)34-13-12-27(37)38)17-41-21-8-10-23(25(15-21)40-2)22-9-7-19(14-24(22)30)29(31,32)33/h6-11,14-16,20H,3-5,12-13,17H2,1-2H3,(H,34,39)(H,35,36)(H,37,38)/t20-/m0/s1.

What are the key properties of QYOVJUNWEKROME-FQEVSTJZSA-N?

QYOVJUNWEKROME-FQEVSTJZSA-N has a molecular weight of 577.58 g/mol, XLogP of 6.17, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for QYOVJUNWEKROME-FQEVSTJZSA-N is sourced from PubChem (CID 146224471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 146224471 — identifiers, structure, computed properties (public domain)

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