3-[3-oxo-5-[9-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C44H48F6N10O5S — CID 177378756

IUPAC3-[3-oxo-5-[9-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(N4CCC5(CCN(Cc6cccc(S(=O)(=O)N7CCC(Nc8ncc(C(F)(F)F)c(-c9cnn(CC(F)(F)F)c9)n8)CC7)c6)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C44H48F6N10O5S/c45-43(46,47)27-58-25-30(22-52-58)38-35(44(48,49)50)23-51-41(55-38)53-31-8-14-59(15-9-31)66(64,65)33-3-1-2-28(20-33)24-56-16-10-42(11-17-56)12-18-57(19-13-42)32-5-4-29-26-60(40(63)34(29)21-32)36-6-7-37(61)54-39(36)62/h1-5,20-23,25,31,36H,6-19,24,26-27H2,(H,51,53,55)(H,54,61,62)
InChIKeyUIXIJRSWBTVNJW-UHFFFAOYSA-N
MW942.99 g/mol
LogP5.83
Rot. Bonds10

About 3-[3-oxo-5-[9-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-5-[9-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177378756) has the molecular formula C44H48F6N10O5S and a molecular weight of 942.99 g/mol. Its IUPAC name is 3-[3-oxo-5-[9-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-5-[9-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID177378756
Molecular FormulaC44H48F6N10O5S
Molecular Weight942.99 g/mol
Exact Mass942.34
IUPAC Name3-[3-oxo-5-[9-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(N4CCC5(CCN(Cc6cccc(S(=O)(=O)N7CCC(Nc8ncc(C(F)(F)F)c(-c9cnn(CC(F)(F)F)c9)n8)CC7)c6)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C44H48F6N10O5S/c45-43(46,47)27-58-25-30(22-52-58)38-35(44(48,49)50)23-51-41(55-38)53-31-8-14-59(15-9-31)66(64,65)33-3-1-2-28(20-33)24-56-16-10-42(11-17-56)12-18-57(19-13-42)32-5-4-29-26-60(40(63)34(29)21-32)36-6-7-37(61)54-39(36)62/h1-5,20-23,25,31,36H,6-19,24,26-27H2,(H,51,53,55)(H,54,61,62)
InChIKeyUIXIJRSWBTVNJW-UHFFFAOYSA-N
XLogP5.83
TPSA165.97 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.99
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[3-oxo-5-[9-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-5-[9-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-5-[9-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177378756) is 3-[3-oxo-5-[9-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-5-[9-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-5-[9-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(N4CCC5(CCN(Cc6cccc(S(=O)(=O)N7CCC(Nc8ncc(C(F)(F)F)c(-c9cnn(CC(F)(F)F)c9)n8)CC7)c6)CC5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-5-[9-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is UIXIJRSWBTVNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F6N10O5S/c45-43(46,47)27-58-25-30(22-52-58)38-35(44(48,49)50)23-51-41(55-38)53-31-8-14-59(15-9-31)66(64,65)33-3-1-2-28(20-33)24-56-16-10-42(11-17-56)12-18-57(19-13-42)32-5-4-29-26-60(40(63)34(29)21-32)36-6-7-37(61)54-39(36)62/h1-5,20-23,25,31,36H,6-19,24,26-27H2,(H,51,53,55)(H,54,61,62).
What are the key properties of 3-[3-oxo-5-[9-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-5-[9-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 942.99 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-5-[9-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177378756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).