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

C52H79F7N12O4S — CID 177052062

IUPAC3-[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
SMILESC=CC.CC(C)(O)Cn1cc(-c2nc(Nc3ccc(SN4CCC(N5CCN(c6ccc(NC7CCC(=O)NC7=O)cc6F)CC5)CC4)cc3)ncc2C(F)(F)F)cn1.CC(F)(F)F.CCC(C)(C)O.CNC.CNC
InChIInChI=1S/C38H44F4N10O3S.C5H12O.C3H6.C2H3F3.2C2H7N/c1-37(2,55)23-51-22-24(20-44-51)34-29(38(40,41)42)21-43-36(48-34)46-25-3-6-28(7-4-25)56-52-13-11-27(12-14-52)49-15-17-50(18-16-49)32-9-5-26(19-30(32)39)45-31-8-10-33(53)47-35(31)54;1-4-5(2,3)6;1-3-2;1-2(3,4)5;2*1-3-2/h3-7,9,19-22,27,31,45,55H,8,10-18,23H2,1-2H3,(H,43,46,48)(H,47,53,54);6H,4H2,1-3H3;3H,1H2,2H3;1H3;2*3H,1-2H3
InChIKeySTWVOMFQKRNTBS-UHFFFAOYSA-N
MW1101.34 g/mol
LogP9.12
Rot. Bonds12

About 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

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 (PubChem CID 177052062) has the molecular formula C52H79F7N12O4S and a molecular weight of 1101.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID177052062
Molecular FormulaC52H79F7N12O4S
Molecular Weight1101.34 g/mol
Exact Mass1100.60
IUPAC Name3-[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
SMILESC=CC.CC(C)(O)Cn1cc(-c2nc(Nc3ccc(SN4CCC(N5CCN(c6ccc(NC7CCC(=O)NC7=O)cc6F)CC5)CC4)cc3)ncc2C(F)(F)F)cn1.CC(F)(F)F.CCC(C)(C)O.CNC.CNC
InChIInChI=1S/C38H44F4N10O3S.C5H12O.C3H6.C2H3F3.2C2H7N/c1-37(2,55)23-51-22-24(20-44-51)34-29(38(40,41)42)21-43-36(48-34)46-25-3-6-28(7-4-25)56-52-13-11-27(12-14-52)49-15-17-50(18-16-49)32-9-5-26(19-30(32)39)45-31-8-10-33(53)47-35(31)54;1-4-5(2,3)6;1-3-2;1-2(3,4)5;2*1-3-2/h3-7,9,19-22,27,31,45,55H,8,10-18,23H2,1-2H3,(H,43,46,48)(H,47,53,54);6H,4H2,1-3H3;3H,1H2,2H3;1H3;2*3H,1-2H3
InChIKeySTWVOMFQKRNTBS-UHFFFAOYSA-N
XLogP9.12
TPSA188.07 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001101.34
LogP ≤ 59.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidine-4-carboxylic acid
CID 177052197
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
3-[4-[4-[[1-[2-[[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanyl-methylamino]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 177052207
N-[4-[[4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]cyclohexyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 177052940
3-[3-fluoro-4-[4-[4-(methylamino)cyclohexyl]piperazin-1-yl]anilino]piperidine-2,6-dione
CID 172590660
1-[4-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 177052201
3-[4-[3-[1-[[1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]phenyl]piperidine-2,6-dione
CID 177052972
3-[3-[3-[1-[[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-4-yl]methyl]piperidin-4-yl]oxyprop-1-ynyl]phenyl]piperidine-2,6-dione
CID 177052476
1-[4-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol;ethane
CID 177052382
N-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 177052493
3-[3-[9-[[1-[4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]piperidine-2,6-dione
CID 177052145
N-cyclohexyl-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 177052010

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]-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC.CC(C)(O)Cn1cc(-c2nc(Nc3ccc(SN4CCC(N5CCN(c6ccc(NC7CCC(=O)NC7=O)cc6F)CC5)CC4)cc3)ncc2C(F)(F)F)cn1.CC(F)(F)F.CCC(C)(C)O.CNC.CNC.
What is the InChIKey of 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?
The InChIKey is STWVOMFQKRNTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F4N10O3S.C5H12O.C3H6.C2H3F3.2C2H7N/c1-37(2,55)23-51-22-24(20-44-51)34-29(38(40,41)42)21-43-36(48-34)46-25-3-6-28(7-4-25)56-52-13-11-27(12-14-52)49-15-17-50(18-16-49)32-9-5-26(19-30(32)39)45-31-8-10-33(53)47-35(31)54;1-4-5(2,3)6;1-3-2;1-2(3,4)5;2*1-3-2/h3-7,9,19-22,27,31,45,55H,8,10-18,23H2,1-2H3,(H,43,46,48)(H,47,53,54);6H,4H2,1-3H3;3H,1H2,2H3;1H3;2*3H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1101.34 g/mol, XLogP of 9.12, 12 rotatable bonds, 7 hydrogen bond donors, and 16 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]-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 is sourced from PubChem (CID 177052062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).