N-[3-[2-(4,4-difluoropiperidin-1-yl)-5-(2-ethylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

C26H22F5N5O2S2 — CID 163480548

IUPACN-[3-[2-(4,4-difluoropiperidin-1-yl)-5-(2-ethylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESCCc1nccc(-c2sc(N3CCC(F)(F)CC3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1
InChIInChI=1S/C26H22F5N5O2S2/c1-2-20-32-12-9-19(33-20)23-22(34-25(39-23)36-13-10-26(30,31)11-14-36)15-5-3-8-18(21(15)29)35-40(37,38)24-16(27)6-4-7-17(24)28/h3-9,12,35H,2,10-11,13-14H2,1H3
InChIKeyCEDREWSBYWFSLE-UHFFFAOYSA-N
MW595.62 g/mol
LogP6.28
Rot. Bonds7

About N-[3-[2-(4,4-difluoropiperidin-1-yl)-5-(2-ethylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

N-[3-[2-(4,4-difluoropiperidin-1-yl)-5-(2-ethylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 163480548) has the molecular formula C26H22F5N5O2S2 and a molecular weight of 595.62 g/mol. Its IUPAC name is N-[3-[2-(4,4-difluoropiperidin-1-yl)-5-(2-ethylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(4,4-difluoropiperidin-1-yl)-5-(2-ethylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
PubChem CID163480548
Molecular FormulaC26H22F5N5O2S2
Molecular Weight595.62 g/mol
Exact Mass595.11
IUPAC NameN-[3-[2-(4,4-difluoropiperidin-1-yl)-5-(2-ethylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESCCc1nccc(-c2sc(N3CCC(F)(F)CC3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1
InChIInChI=1S/C26H22F5N5O2S2/c1-2-20-32-12-9-19(33-20)23-22(34-25(39-23)36-13-10-26(30,31)11-14-36)15-5-3-8-18(21(15)29)35-40(37,38)24-16(27)6-4-7-17(24)28/h3-9,12,35H,2,10-11,13-14H2,1H3
InChIKeyCEDREWSBYWFSLE-UHFFFAOYSA-N
XLogP6.28
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.62
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-[2-(4,4-difluoropiperidin-1-yl)-5-(2-ethylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dabrafenib
CID 44462760
Dabrafenib Mesylate
CID 44516822
2,6-Difluoro-N-{2-fluoro-5-[2-(1-methylethyl)-5-(2-{[6-(4-morpholinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 46927672
2,6-Bis(Fluoranyl)-N-[3-[5-[2-[(3-Methylsulfonylphenyl)amino]pyrimidin-4-Yl]-2-Morpholin-4-Yl-1,3-Thiazol-4-Yl]phenyl]benzenesulfonamide
CID 91971264
N-{3-[5-(2-{[6-(4-Acetyl-1-piperazinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-2-(1-methylethyl)-1,3-thiazol-4-yl]phenyl}-2-fluorobenzenesulfonamide
CID 46927522
N-{3-[5-(2-{[6-(4-Acetyl-1-piperazinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-2-(1-methylethyl)-1,3-thiazol-4-yl]phenyl}-3-fluorobenzenesulfonamide
CID 56659673
N-[3-[5-[2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzenesulfonamide
CID 56659674
2,6-difluoro-N-[3-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 56663136
B-Raf IN 18
CID 56673516
2,6-Difluoro-N-{2-fluoro-3-[2-(1-methylethyl)-5-(2-{[2-(methylsulfonyl)ethyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 57989641
2,6-Difluoro-N-{3-[2-(1-methylethyl)-5-(2-{[2-(methylsulfonyl)ethyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 57989894
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 145979645

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4,4-difluoropiperidin-1-yl)-5-(2-ethylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[2-(4,4-difluoropiperidin-1-yl)-5-(2-ethylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (CID 163480548) is N-[3-[2-(4,4-difluoropiperidin-1-yl)-5-(2-ethylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[2-(4,4-difluoropiperidin-1-yl)-5-(2-ethylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[2-(4,4-difluoropiperidin-1-yl)-5-(2-ethylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is CCc1nccc(-c2sc(N3CCC(F)(F)CC3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1.
What is the InChIKey of N-[3-[2-(4,4-difluoropiperidin-1-yl)-5-(2-ethylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is CEDREWSBYWFSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5N5O2S2/c1-2-20-32-12-9-19(33-20)23-22(34-25(39-23)36-13-10-26(30,31)11-14-36)15-5-3-8-18(21(15)29)35-40(37,38)24-16(27)6-4-7-17(24)28/h3-9,12,35H,2,10-11,13-14H2,1H3.
What are the key properties of N-[3-[2-(4,4-difluoropiperidin-1-yl)-5-(2-ethylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
N-[3-[2-(4,4-difluoropiperidin-1-yl)-5-(2-ethylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 595.62 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4,4-difluoropiperidin-1-yl)-5-(2-ethylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 163480548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).