5-[4-[[3-[4-[[5-chloro-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

C38H37ClF4N10O6S — CID 177378757

IUPAC5-[4-[[3-[4-[[5-chloro-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cc(F)c(N4CCN(Cc5cccc(S(=O)(=O)N6CCC(Nc7ncc(Cl)c(-c8cnn(CC(F)(F)F)c8)n7)CC6)c5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C38H37ClF4N10O6S/c39-28-18-44-37(48-33(28)23-17-45-51(20-23)21-38(41,42)43)46-24-6-8-52(9-7-24)60(58,59)25-3-1-2-22(14-25)19-49-10-12-50(13-11-49)31-16-27-26(15-29(31)40)35(56)53(36(27)57)30-4-5-32(54)47-34(30)55/h1-3,14-18,20,24,30H,4-13,19,21H2,(H,44,46,48)(H,47,54,55)
InChIKeyQJZWJOZFNPAVQS-UHFFFAOYSA-N
MW873.29 g/mol
LogP3.68
Rot. Bonds10

About 5-[4-[[3-[4-[[5-chloro-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

5-[4-[[3-[4-[[5-chloro-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 177378757) has the molecular formula C38H37ClF4N10O6S and a molecular weight of 873.29 g/mol. Its IUPAC name is 5-[4-[[3-[4-[[5-chloro-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[[3-[4-[[5-chloro-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
PubChem CID177378757
Molecular FormulaC38H37ClF4N10O6S
Molecular Weight873.29 g/mol
Exact Mass872.22
IUPAC Name5-[4-[[3-[4-[[5-chloro-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cc(F)c(N4CCN(Cc5cccc(S(=O)(=O)N6CCC(Nc7ncc(Cl)c(-c8cnn(CC(F)(F)F)c8)n7)CC6)c5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C38H37ClF4N10O6S/c39-28-18-44-37(48-33(28)23-17-45-51(20-23)21-38(41,42)43)46-24-6-8-52(9-7-24)60(58,59)25-3-1-2-22(14-25)19-49-10-12-50(13-11-49)31-16-27-26(15-29(31)40)35(56)53(36(27)57)30-4-5-32(54)47-34(30)55/h1-3,14-18,20,24,30H,4-13,19,21H2,(H,44,46,48)(H,47,54,55)
InChIKeyQJZWJOZFNPAVQS-UHFFFAOYSA-N
XLogP3.68
TPSA183.04 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.29
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-[4-[[3-[4-[[5-chloro-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-[4-[[5-chloro-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?
The IUPAC name of 5-[4-[[3-[4-[[5-chloro-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 177378757) is 5-[4-[[3-[4-[[5-chloro-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.
What is the SMILES notation for 5-[4-[[3-[4-[[5-chloro-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?
The canonical SMILES for 5-[4-[[3-[4-[[5-chloro-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is O=C1CCC(N2C(=O)c3cc(F)c(N4CCN(Cc5cccc(S(=O)(=O)N6CCC(Nc7ncc(Cl)c(-c8cnn(CC(F)(F)F)c8)n7)CC6)c5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[4-[[3-[4-[[5-chloro-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?
The InChIKey is QJZWJOZFNPAVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37ClF4N10O6S/c39-28-18-44-37(48-33(28)23-17-45-51(20-23)21-38(41,42)43)46-24-6-8-52(9-7-24)60(58,59)25-3-1-2-22(14-25)19-49-10-12-50(13-11-49)31-16-27-26(15-29(31)40)35(56)53(36(27)57)30-4-5-32(54)47-34(30)55/h1-3,14-18,20,24,30H,4-13,19,21H2,(H,44,46,48)(H,47,54,55).
What are the key properties of 5-[4-[[3-[4-[[5-chloro-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?
5-[4-[[3-[4-[[5-chloro-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 873.29 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-[4-[[5-chloro-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 177378757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).