N-[6-methyl-5-[6-[2-[3-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide

C44H45F3N8O7 — CID 154684278

IUPACN-[6-methyl-5-[6-[2-[3-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCNC(=O)C(CCC=O)N1C(=O)c2ccc(N3CC4CC(C3)N4CCOc3ncc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)cnc4C)cc3N3CCOCC3)cc2C1=O
InChIInChI=1S/C44H45F3N8O7/c1-26-35(19-30(23-49-26)51-39(57)27-5-3-6-29(17-27)44(45,46)47)28-18-38(52-10-14-61-15-11-52)41(50-22-28)62-16-12-54-32-20-33(54)25-53(24-32)31-8-9-34-36(21-31)43(60)55(42(34)59)37(7-4-13-56)40(58)48-2/h3,5-6,8-9,13,17-19,21-23,32-33,37H,4,7,10-12,14-16,20,24-25H2,1-2H3,(H,48,58)(H,51,57)
InChIKeyCIRWMJPYTMKMME-UHFFFAOYSA-N
MW854.89 g/mol
LogP4.59
Rot. Bonds14

About N-[6-methyl-5-[6-[2-[3-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[6-methyl-5-[6-[2-[3-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 154684278) has the molecular formula C44H45F3N8O7 and a molecular weight of 854.89 g/mol. Its IUPAC name is N-[6-methyl-5-[6-[2-[3-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-methyl-5-[6-[2-[3-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID154684278
Molecular FormulaC44H45F3N8O7
Molecular Weight854.89 g/mol
Exact Mass854.34
IUPAC NameN-[6-methyl-5-[6-[2-[3-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCNC(=O)C(CCC=O)N1C(=O)c2ccc(N3CC4CC(C3)N4CCOc3ncc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)cnc4C)cc3N3CCOCC3)cc2C1=O
InChIInChI=1S/C44H45F3N8O7/c1-26-35(19-30(23-49-26)51-39(57)27-5-3-6-29(17-27)44(45,46)47)28-18-38(52-10-14-61-15-11-52)41(50-22-28)62-16-12-54-32-20-33(54)25-53(24-32)31-8-9-34-36(21-31)43(60)55(42(34)59)37(7-4-13-56)40(58)48-2/h3,5-6,8-9,13,17-19,21-23,32-33,37H,4,7,10-12,14-16,20,24-25H2,1-2H3,(H,48,58)(H,51,57)
InChIKeyCIRWMJPYTMKMME-UHFFFAOYSA-N
XLogP4.59
TPSA166.61 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.89
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[6-methyl-5-[6-[2-[3-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-5-[6-[2-[3-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-methyl-5-[6-[2-[3-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 154684278) is N-[6-methyl-5-[6-[2-[3-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-methyl-5-[6-[2-[3-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-methyl-5-[6-[2-[3-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is CNC(=O)C(CCC=O)N1C(=O)c2ccc(N3CC4CC(C3)N4CCOc3ncc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)cnc4C)cc3N3CCOCC3)cc2C1=O.
What is the InChIKey of N-[6-methyl-5-[6-[2-[3-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is CIRWMJPYTMKMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45F3N8O7/c1-26-35(19-30(23-49-26)51-39(57)27-5-3-6-29(17-27)44(45,46)47)28-18-38(52-10-14-61-15-11-52)41(50-22-28)62-16-12-54-32-20-33(54)25-53(24-32)31-8-9-34-36(21-31)43(60)55(42(34)59)37(7-4-13-56)40(58)48-2/h3,5-6,8-9,13,17-19,21-23,32-33,37H,4,7,10-12,14-16,20,24-25H2,1-2H3,(H,48,58)(H,51,57).
What are the key properties of N-[6-methyl-5-[6-[2-[3-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[6-methyl-5-[6-[2-[3-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 854.89 g/mol, XLogP of 4.59, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-5-[6-[2-[3-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 154684278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).