N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[4-[4-[[4-(1-ethylsulfonylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]heptanamide

C45H48F3N9O6S — CID 171713887

IUPACN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[4-[4-[[4-(1-ethylsulfonylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]heptanamide
SMILESCCS(=O)(=O)n1cc(-c2nc(Nc3ccc(N4CCN(CCCCCCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)ncc2C(F)(F)F)c2ccccc21
InChIInChI=1S/C45H48F3N9O6S/c1-2-64(62,63)57-28-34(31-10-6-7-13-37(31)57)41-35(45(46,47)48)26-49-44(53-41)50-29-15-17-30(18-16-29)55-24-22-54(23-25-55)21-8-4-3-5-14-39(58)51-36-12-9-11-32-33(36)27-56(43(32)61)38-19-20-40(59)52-42(38)60/h6-7,9-13,15-18,26,28,38H,2-5,8,14,19-25,27H2,1H3,(H,51,58)(H,49,50,53)(H,52,59,60)
InChIKeyNFLKKMOHWZTOPF-UHFFFAOYSA-N
MW900.00 g/mol
LogP6.53
Rot. Bonds15

About N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[4-[4-[[4-(1-ethylsulfonylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]heptanamide

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[4-[4-[[4-(1-ethylsulfonylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]heptanamide (PubChem CID 171713887) has the molecular formula C45H48F3N9O6S and a molecular weight of 900.00 g/mol. Its IUPAC name is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[4-[4-[[4-(1-ethylsulfonylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]heptanamide.

Molecular Properties

Compound NameN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[4-[4-[[4-(1-ethylsulfonylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]heptanamide
PubChem CID171713887
Molecular FormulaC45H48F3N9O6S
Molecular Weight900.00 g/mol
Exact Mass899.34
IUPAC NameN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[4-[4-[[4-(1-ethylsulfonylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]heptanamide
SMILESCCS(=O)(=O)n1cc(-c2nc(Nc3ccc(N4CCN(CCCCCCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)ncc2C(F)(F)F)c2ccccc21
InChIInChI=1S/C45H48F3N9O6S/c1-2-64(62,63)57-28-34(31-10-6-7-13-37(31)57)41-35(45(46,47)48)26-49-44(53-41)50-29-15-17-30(18-16-29)55-24-22-54(23-25-55)21-8-4-3-5-14-39(58)51-36-12-9-11-32-33(36)27-56(43(32)61)38-19-20-40(59)52-42(38)60/h6-7,9-13,15-18,26,28,38H,2-5,8,14,19-25,27H2,1H3,(H,51,58)(H,49,50,53)(H,52,59,60)
InChIKeyNFLKKMOHWZTOPF-UHFFFAOYSA-N
XLogP6.53
TPSA178.94 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.00
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[4-[4-[[4-(1-ethylsulfonylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]heptanamide?
The IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[4-[4-[[4-(1-ethylsulfonylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]heptanamide (CID 171713887) is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[4-[4-[[4-(1-ethylsulfonylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]heptanamide.
What is the SMILES notation for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[4-[4-[[4-(1-ethylsulfonylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]heptanamide?
The canonical SMILES for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[4-[4-[[4-(1-ethylsulfonylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]heptanamide is CCS(=O)(=O)n1cc(-c2nc(Nc3ccc(N4CCN(CCCCCCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)ncc2C(F)(F)F)c2ccccc21.
What is the InChIKey of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[4-[4-[[4-(1-ethylsulfonylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]heptanamide?
The InChIKey is NFLKKMOHWZTOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48F3N9O6S/c1-2-64(62,63)57-28-34(31-10-6-7-13-37(31)57)41-35(45(46,47)48)26-49-44(53-41)50-29-15-17-30(18-16-29)55-24-22-54(23-25-55)21-8-4-3-5-14-39(58)51-36-12-9-11-32-33(36)27-56(43(32)61)38-19-20-40(59)52-42(38)60/h6-7,9-13,15-18,26,28,38H,2-5,8,14,19-25,27H2,1H3,(H,51,58)(H,49,50,53)(H,52,59,60).
What are the key properties of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[4-[4-[[4-(1-ethylsulfonylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]heptanamide?
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[4-[4-[[4-(1-ethylsulfonylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]heptanamide has a molecular weight of 900.00 g/mol, XLogP of 6.53, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-7-[4-[4-[[4-(1-ethylsulfonylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]heptanamide is sourced from PubChem (CID 171713887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).