AQUDTAJADDQOAA-ZBFHGGJFSA-N

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

C₂₅H₂₀Cl₂F₄N₄O₄ — CID 118383509

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

IUPACcis-(1R,3S)-3-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclopentane-1-carboxylic acid

SMILESO=C(CN(Cc1ccc(F)cc1)C(=O)c1cnn([C@H]2CC[C@@H](C(=O)O)C2)c1C(F)(F)F)c1c(Cl)cncc1Cl

InChIInChI=1S/C25H20Cl2F4N4O4/c26-18-9-32-10-19(27)21(18)20(36)12-34(11-13-1-4-15(28)5-2-13)23(37)17-8-33-35(22(17)25(29,30)31)16-6-3-14(7-16)24(38)39/h1-2,4-5,8-10,14,16H,3,6-7,11-12H2,(H,38,39)/t14-,16+/m1/s1

InChIKeyAQUDTAJADDQOAA-ZBFHGGJFSA-N

MW587.36 g/mol

LogP5.69

Rot. Bonds8

About AQUDTAJADDQOAA-ZBFHGGJFSA-N

AQUDTAJADDQOAA-ZBFHGGJFSA-N (PubChem CID 118383509) has the molecular formula C₂₅H₂₀Cl₂F₄N₄O₄ and a molecular weight of 587.36 g/mol. Its IUPAC name is cis-(1R,3S)-3-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name	AQUDTAJADDQOAA-ZBFHGGJFSA-N
PubChem CID	118383509
Molecular Formula	C₂₅H₂₀Cl₂F₄N₄O₄
Molecular Weight	587.36 g/mol
Exact Mass	586.08
IUPAC Name	cis-(1R,3S)-3-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclopentane-1-carboxylic acid
SMILES	O=C(CN(Cc1ccc(F)cc1)C(=O)c1cnn([C@H]2CC[C@@H](C(=O)O)C2)c1C(F)(F)F)c1c(Cl)cncc1Cl
InChI	InChI=1S/C25H20Cl2F4N4O4/c26-18-9-32-10-19(27)21(18)20(36)12-34(11-13-1-4-15(28)5-2-13)23(37)17-8-33-35(22(17)25(29,30)31)16-6-3-14(7-16)24(38)39/h1-2,4-5,8-10,14,16H,3,6-7,11-12H2,(H,38,39)/t14-,16+/m1/s1
InChIKey	AQUDTAJADDQOAA-ZBFHGGJFSA-N
XLogP	5.69
TPSA	105.39 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.36
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of AQUDTAJADDQOAA-ZBFHGGJFSA-N?

The IUPAC name of AQUDTAJADDQOAA-ZBFHGGJFSA-N (CID 118383509) is cis-(1R,3S)-3-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-fluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for AQUDTAJADDQOAA-ZBFHGGJFSA-N?

The canonical SMILES for AQUDTAJADDQOAA-ZBFHGGJFSA-N is O=C(CN(Cc1ccc(F)cc1)C(=O)c1cnn([C@H]2CC[C@@H](C(=O)O)C2)c1C(F)(F)F)c1c(Cl)cncc1Cl.

What is the InChIKey of AQUDTAJADDQOAA-ZBFHGGJFSA-N?

The InChIKey is AQUDTAJADDQOAA-ZBFHGGJFSA-N. The full InChI is InChI=1S/C25H20Cl2F4N4O4/c26-18-9-32-10-19(27)21(18)20(36)12-34(11-13-1-4-15(28)5-2-13)23(37)17-8-33-35(22(17)25(29,30)31)16-6-3-14(7-16)24(38)39/h1-2,4-5,8-10,14,16H,3,6-7,11-12H2,(H,38,39)/t14-,16+/m1/s1.

What are the key properties of AQUDTAJADDQOAA-ZBFHGGJFSA-N?

AQUDTAJADDQOAA-ZBFHGGJFSA-N has a molecular weight of 587.36 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for AQUDTAJADDQOAA-ZBFHGGJFSA-N is sourced from PubChem (CID 118383509), 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 118383509 — identifiers, structure, computed properties (public domain)

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