3-[3-fluoro-4-[4-[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-5-(trifluoromethyl)-4H-pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]piperazin-1-yl]anilino]piperidine-2,6-dione

C39H48F4N10O5S — CID 177052165

IUPAC3-[3-fluoro-4-[4-[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-5-(trifluoromethyl)-4H-pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]piperazin-1-yl]anilino]piperidine-2,6-dione
SMILESCN1C(Nc2ccc(S(=O)(=O)N3CCC(N4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)CC3)cc2)=NC=C(C(F)(F)F)C1c1cnn(CC(C)(C)O)c1
InChIInChI=1S/C39H48F4N10O5S/c1-38(2,56)24-52-23-25(21-45-52)35-30(39(41,42)43)22-44-37(49(35)3)47-26-4-7-29(8-5-26)59(57,58)53-14-12-28(13-15-53)50-16-18-51(19-17-50)33-10-6-27(20-31(33)40)46-32-9-11-34(54)48-36(32)55/h4-8,10,20-23,28,32,35,46,56H,9,11-19,24H2,1-3H3,(H,44,47)(H,48,54,55)
InChIKeyTVDRYPCXVAUYBM-UHFFFAOYSA-N
MW844.94 g/mol
LogP3.89
Rot. Bonds10

About 3-[3-fluoro-4-[4-[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-5-(trifluoromethyl)-4H-pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]piperazin-1-yl]anilino]piperidine-2,6-dione

3-[3-fluoro-4-[4-[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-5-(trifluoromethyl)-4H-pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]piperazin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 177052165) has the molecular formula C39H48F4N10O5S and a molecular weight of 844.94 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-5-(trifluoromethyl)-4H-pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]piperazin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-fluoro-4-[4-[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-5-(trifluoromethyl)-4H-pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]piperazin-1-yl]anilino]piperidine-2,6-dione
PubChem CID177052165
Molecular FormulaC39H48F4N10O5S
Molecular Weight844.94 g/mol
Exact Mass844.35
IUPAC Name3-[3-fluoro-4-[4-[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-5-(trifluoromethyl)-4H-pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]piperazin-1-yl]anilino]piperidine-2,6-dione
SMILESCN1C(Nc2ccc(S(=O)(=O)N3CCC(N4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)CC3)cc2)=NC=C(C(F)(F)F)C1c1cnn(CC(C)(C)O)c1
InChIInChI=1S/C39H48F4N10O5S/c1-38(2,56)24-52-23-25(21-45-52)35-30(39(41,42)43)22-44-37(49(35)3)47-26-4-7-29(8-5-26)59(57,58)53-14-12-28(13-15-53)50-16-18-51(19-17-50)33-10-6-27(20-31(33)40)46-32-9-11-34(54)48-36(32)55/h4-8,10,20-23,28,32,35,46,56H,9,11-19,24H2,1-3H3,(H,44,47)(H,48,54,55)
InChIKeyTVDRYPCXVAUYBM-UHFFFAOYSA-N
XLogP3.89
TPSA167.74 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.94
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[3-fluoro-4-[4-[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-5-(trifluoromethyl)-4H-pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]piperazin-1-yl]anilino]piperidine-2,6-dione with MolForge

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Related Compounds

3-[3-fluoro-4-[4-[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidin-4-yl]piperazin-1-yl]anilino]piperidine-2,6-dione;2-methylbutan-2-ol;bis(N-methylmethanamine);prop-1-ene;1,1,1-trifluoroethane
CID 177052062
3-[3-fluoro-4-[4-[4-(methylamino)cyclohexyl]piperazin-1-yl]anilino]piperidine-2,6-dione
CID 172590660
tert-butyl 4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749705
tert-butyl 2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate
CID 156506261
tert-butyl 4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate
CID 164720022
tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 172591958
5-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]pentanoic acid
CID 171637309
3-[3-fluoro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]piperidine-2,6-dione;hydrochloride
CID 178082091
tert-butyl 7-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 167463249
3-[4-[4-(2,2-dimethoxyethyl)piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 176706048
tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 167463168
3-[3-fluoro-4-[3-(methoxymethyl)-4-methylpiperazin-1-yl]anilino]piperidine-2,6-dione
CID 170953248

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[4-[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-5-(trifluoromethyl)-4H-pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]piperazin-1-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[3-fluoro-4-[4-[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-5-(trifluoromethyl)-4H-pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]piperazin-1-yl]anilino]piperidine-2,6-dione (CID 177052165) is 3-[3-fluoro-4-[4-[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-5-(trifluoromethyl)-4H-pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]piperazin-1-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-fluoro-4-[4-[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-5-(trifluoromethyl)-4H-pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]piperazin-1-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[3-fluoro-4-[4-[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-5-(trifluoromethyl)-4H-pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]piperazin-1-yl]anilino]piperidine-2,6-dione is CN1C(Nc2ccc(S(=O)(=O)N3CCC(N4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)CC3)cc2)=NC=C(C(F)(F)F)C1c1cnn(CC(C)(C)O)c1.
What is the InChIKey of 3-[3-fluoro-4-[4-[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-5-(trifluoromethyl)-4H-pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]piperazin-1-yl]anilino]piperidine-2,6-dione?
The InChIKey is TVDRYPCXVAUYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48F4N10O5S/c1-38(2,56)24-52-23-25(21-45-52)35-30(39(41,42)43)22-44-37(49(35)3)47-26-4-7-29(8-5-26)59(57,58)53-14-12-28(13-15-53)50-16-18-51(19-17-50)33-10-6-27(20-31(33)40)46-32-9-11-34(54)48-36(32)55/h4-8,10,20-23,28,32,35,46,56H,9,11-19,24H2,1-3H3,(H,44,47)(H,48,54,55).
What are the key properties of 3-[3-fluoro-4-[4-[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-5-(trifluoromethyl)-4H-pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]piperazin-1-yl]anilino]piperidine-2,6-dione?
3-[3-fluoro-4-[4-[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-5-(trifluoromethyl)-4H-pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]piperazin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 844.94 g/mol, XLogP of 3.89, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[4-[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-5-(trifluoromethyl)-4H-pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]piperazin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 177052165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).