N-[5-[6-[2-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

C43H41F3N8O7 — CID 154684369

IUPACN-[5-[6-[2-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCN2CC3CC2CN3c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)c(N2CCOCC2)c1
InChIInChI=1S/C43H41F3N8O7/c1-24-33(17-28(21-47-24)49-38(56)25-3-2-4-27(15-25)43(44,45)46)26-16-36(51-9-12-60-13-10-51)40(48-20-26)61-14-11-52-22-31-18-30(52)23-53(31)29-5-6-32-34(19-29)42(59)54(41(32)58)35-7-8-37(55)50-39(35)57/h2-6,15-17,19-21,30-31,35H,7-14,18,22-23H2,1H3,(H,49,56)(H,50,55,57)
InChIKeyBASSLSVNSPTKKN-UHFFFAOYSA-N
MW838.84 g/mol
LogP4.30
Rot. Bonds10

About N-[5-[6-[2-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[5-[6-[2-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 154684369) has the molecular formula C43H41F3N8O7 and a molecular weight of 838.84 g/mol. Its IUPAC name is N-[5-[6-[2-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[6-[2-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID154684369
Molecular FormulaC43H41F3N8O7
Molecular Weight838.84 g/mol
Exact Mass838.31
IUPAC NameN-[5-[6-[2-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCN2CC3CC2CN3c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)c(N2CCOCC2)c1
InChIInChI=1S/C43H41F3N8O7/c1-24-33(17-28(21-47-24)49-38(56)25-3-2-4-27(15-25)43(44,45)46)26-16-36(51-9-12-60-13-10-51)40(48-20-26)61-14-11-52-22-31-18-30(52)23-53(31)29-5-6-32-34(19-29)42(59)54(41(32)58)35-7-8-37(55)50-39(35)57/h2-6,15-17,19-21,30-31,35H,7-14,18,22-23H2,1H3,(H,49,56)(H,50,55,57)
InChIKeyBASSLSVNSPTKKN-UHFFFAOYSA-N
XLogP4.30
TPSA166.61 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.84
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[5-[6-[2-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[2-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[6-[2-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 154684369) is N-[5-[6-[2-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[6-[2-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[6-[2-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCN2CC3CC2CN3c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)c(N2CCOCC2)c1.
What is the InChIKey of N-[5-[6-[2-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is BASSLSVNSPTKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41F3N8O7/c1-24-33(17-28(21-47-24)49-38(56)25-3-2-4-27(15-25)43(44,45)46)26-16-36(51-9-12-60-13-10-51)40(48-20-26)61-14-11-52-22-31-18-30(52)23-53(31)29-5-6-32-34(19-29)42(59)54(41(32)58)35-7-8-37(55)50-39(35)57/h2-6,15-17,19-21,30-31,35H,7-14,18,22-23H2,1H3,(H,49,56)(H,50,55,57).
What are the key properties of N-[5-[6-[2-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[6-[2-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 838.84 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-[2-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 154684369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).