WONBQGAOOBPRRK-MHZLTWQESA-N

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

C₃₂H₂₉ClF₆N₈O — CID 134212363

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

IUPAC8-chloro-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile

SMILESCn1ccc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C(F)(F)F)c4c3)C3=CN(C4(C(F)(F)F)CC4)NN3)cccc2c1=O

InChIInChI=1S/C32H29ClF6N8O/c1-29(2,31(34,35)36)16-42-25-17(13-40)14-41-26-22(25)11-18(12-23(26)33)43-27(20-5-4-6-21-19(20)7-10-46(3)28(21)48)24-15-47(45-44-24)30(8-9-30)32(37,38)39/h4-7,10-12,14-15,27,43-45H,8-9,16H2,1-3H3,(H,41,42)/t27-/m0/s1

InChIKeyWONBQGAOOBPRRK-MHZLTWQESA-N

MW691.08 g/mol

LogP7.03

Rot. Bonds8

About WONBQGAOOBPRRK-MHZLTWQESA-N

WONBQGAOOBPRRK-MHZLTWQESA-N (PubChem CID 134212363) has the molecular formula C₃₂H₂₉ClF₆N₈O and a molecular weight of 691.08 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name	WONBQGAOOBPRRK-MHZLTWQESA-N
PubChem CID	134212363
Molecular Formula	C₃₂H₂₉ClF₆N₈O
Molecular Weight	691.08 g/mol
Exact Mass	690.21
IUPAC Name	8-chloro-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile
SMILES	Cn1ccc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C(F)(F)F)c4c3)C3=CN(C4(C(F)(F)F)CC4)NN3)cccc2c1=O
InChI	InChI=1S/C32H29ClF6N8O/c1-29(2,31(34,35)36)16-42-25-17(13-40)14-41-26-22(25)11-18(12-23(26)33)43-27(20-5-4-6-21-19(20)7-10-46(3)28(21)48)24-15-47(45-44-24)30(8-9-30)32(37,38)39/h4-7,10-12,14-15,27,43-45H,8-9,16H2,1-3H3,(H,41,42)/t27-/m0/s1
InChIKey	WONBQGAOOBPRRK-MHZLTWQESA-N
XLogP	7.03
TPSA	110.04 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.08
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of WONBQGAOOBPRRK-MHZLTWQESA-N?

The IUPAC name of WONBQGAOOBPRRK-MHZLTWQESA-N (CID 134212363) is 8-chloro-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile.

What is the SMILES notation for WONBQGAOOBPRRK-MHZLTWQESA-N?

The canonical SMILES for WONBQGAOOBPRRK-MHZLTWQESA-N is Cn1ccc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C(F)(F)F)c4c3)C3=CN(C4(C(F)(F)F)CC4)NN3)cccc2c1=O.

What is the InChIKey of WONBQGAOOBPRRK-MHZLTWQESA-N?

The InChIKey is WONBQGAOOBPRRK-MHZLTWQESA-N. The full InChI is InChI=1S/C32H29ClF6N8O/c1-29(2,31(34,35)36)16-42-25-17(13-40)14-41-26-22(25)11-18(12-23(26)33)43-27(20-5-4-6-21-19(20)7-10-46(3)28(21)48)24-15-47(45-44-24)30(8-9-30)32(37,38)39/h4-7,10-12,14-15,27,43-45H,8-9,16H2,1-3H3,(H,41,42)/t27-/m0/s1.

What are the key properties of WONBQGAOOBPRRK-MHZLTWQESA-N?

WONBQGAOOBPRRK-MHZLTWQESA-N has a molecular weight of 691.08 g/mol, XLogP of 7.03, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for WONBQGAOOBPRRK-MHZLTWQESA-N is sourced from PubChem (CID 134212363), 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 134212363 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.