TVJLLZVOCDDGSY-HYVJGQCMSA-N

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

C₂₆H₂₈ClF₄N₅O₃S — CID 139433635

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

IUPAC5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-[2-hydroxyethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide

SMILESCN(CCO)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl

InChIInChI=1S/C26H28ClF4N5O3S/c1-36(9-10-37)23-12-17(16-3-2-4-18(11-16)26(29,30)31)5-6-21(23)34-22-14-20(28)24(13-19(22)27)40(38,39)35-25-7-8-32-15-33-25/h2-4,7-8,11,13-15,17,21,23,34,37H,5-6,9-10,12H2,1H3,(H,32,33,35)/t17-,21-,23-/m0/s1

InChIKeyTVJLLZVOCDDGSY-HYVJGQCMSA-N

MW602.05 g/mol

LogP5.13

Rot. Bonds9

About TVJLLZVOCDDGSY-HYVJGQCMSA-N

TVJLLZVOCDDGSY-HYVJGQCMSA-N (PubChem CID 139433635) has the molecular formula C₂₆H₂₈ClF₄N₅O₃S and a molecular weight of 602.05 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-[2-hydroxyethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name	TVJLLZVOCDDGSY-HYVJGQCMSA-N
PubChem CID	139433635
Molecular Formula	C₂₆H₂₈ClF₄N₅O₃S
Molecular Weight	602.05 g/mol
Exact Mass	601.15
IUPAC Name	5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-[2-hydroxyethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
SMILES	CN(CCO)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChI	InChI=1S/C26H28ClF4N5O3S/c1-36(9-10-37)23-12-17(16-3-2-4-18(11-16)26(29,30)31)5-6-21(23)34-22-14-20(28)24(13-19(22)27)40(38,39)35-25-7-8-32-15-33-25/h2-4,7-8,11,13-15,17,21,23,34,37H,5-6,9-10,12H2,1H3,(H,32,33,35)/t17-,21-,23-/m0/s1
InChIKey	TVJLLZVOCDDGSY-HYVJGQCMSA-N
XLogP	5.13
TPSA	107.45 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.05
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of TVJLLZVOCDDGSY-HYVJGQCMSA-N?

The IUPAC name of TVJLLZVOCDDGSY-HYVJGQCMSA-N (CID 139433635) is 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-[2-hydroxyethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide.

What is the SMILES notation for TVJLLZVOCDDGSY-HYVJGQCMSA-N?

The canonical SMILES for TVJLLZVOCDDGSY-HYVJGQCMSA-N is CN(CCO)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.

What is the InChIKey of TVJLLZVOCDDGSY-HYVJGQCMSA-N?

The InChIKey is TVJLLZVOCDDGSY-HYVJGQCMSA-N. The full InChI is InChI=1S/C26H28ClF4N5O3S/c1-36(9-10-37)23-12-17(16-3-2-4-18(11-16)26(29,30)31)5-6-21(23)34-22-14-20(28)24(13-19(22)27)40(38,39)35-25-7-8-32-15-33-25/h2-4,7-8,11,13-15,17,21,23,34,37H,5-6,9-10,12H2,1H3,(H,32,33,35)/t17-,21-,23-/m0/s1.

What are the key properties of TVJLLZVOCDDGSY-HYVJGQCMSA-N?

TVJLLZVOCDDGSY-HYVJGQCMSA-N has a molecular weight of 602.05 g/mol, XLogP of 5.13, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for TVJLLZVOCDDGSY-HYVJGQCMSA-N is sourced from PubChem (CID 139433635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 139433635 — identifiers, structure, computed properties (public domain)

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