N-[5-amino-4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-3,3-difluoropiperidin-1-yl]cyclohexyl]iminomethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide

About N-[5-amino-4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-3,3-difluoropiperidin-1-yl]cyclohexyl]iminomethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[5-amino-4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-3,3-difluoropiperidin-1-yl]cyclohexyl]iminomethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 176591830) has the molecular formula C37H38F5N9O5 and a molecular weight of 783.76 g/mol. Its IUPAC name is N-[5-amino-4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-3,3-difluoropiperidin-1-yl]cyclohexyl]iminomethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name	N-[5-amino-4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-3,3-difluoropiperidin-1-yl]cyclohexyl]iminomethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID	176591830
Molecular Formula	C37H38F5N9O5
Molecular Weight	783.76 g/mol
Exact Mass	783.29
IUPAC Name	N-[5-amino-4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-3,3-difluoropiperidin-1-yl]cyclohexyl]iminomethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILES	Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(OC3CCN(C4CCC(/N=C/c5cc(NC(=O)c6cccc(C(F)(F)F)n6)ncc5N)CC4)CC3(F)F)c21
InChI	InChI=1S/C37H38F5N9O5/c1-49-32-25(51(35(49)55)26-12-13-31(52)48-34(26)54)5-3-6-27(32)56-29-14-15-50(19-36(29,38)39)22-10-8-21(9-11-22)44-17-20-16-30(45-18-23(20)43)47-33(53)24-4-2-7-28(46-24)37(40,41)42/h2-7,16-18,21-22,26,29H,8-15,19,43H2,1H3,(H,45,47,53)(H,48,52,54)/b44-17+
InChIKey	PINUXKVJXFUZRC-UODXMUSUSA-N
XLogP	4.48
TPSA	178.83 Å²
H-Bond Donors	3
H-Bond Acceptors	12
Rotatable Bonds	8
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.76
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[5-amino-4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-3,3-difluoropiperidin-1-yl]cyclohexyl]iminomethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[5-amino-4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-3,3-difluoropiperidin-1-yl]cyclohexyl]iminomethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 176591830) is N-[5-amino-4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-3,3-difluoropiperidin-1-yl]cyclohexyl]iminomethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[5-amino-4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-3,3-difluoropiperidin-1-yl]cyclohexyl]iminomethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[5-amino-4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-3,3-difluoropiperidin-1-yl]cyclohexyl]iminomethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(OC3CCN(C4CCC(/N=C/c5cc(NC(=O)c6cccc(C(F)(F)F)n6)ncc5N)CC4)CC3(F)F)c21.

What is the InChIKey of N-[5-amino-4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-3,3-difluoropiperidin-1-yl]cyclohexyl]iminomethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is PINUXKVJXFUZRC-UODXMUSUSA-N. The full InChI is InChI=1S/C37H38F5N9O5/c1-49-32-25(51(35(49)55)26-12-13-31(52)48-34(26)54)5-3-6-27(32)56-29-14-15-50(19-36(29,38)39)22-10-8-21(9-11-22)44-17-20-16-30(45-18-23(20)43)47-33(53)24-4-2-7-28(46-24)37(40,41)42/h2-7,16-18,21-22,26,29H,8-15,19,43H2,1H3,(H,45,47,53)(H,48,52,54)/b44-17+.

What are the key properties of N-[5-amino-4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-3,3-difluoropiperidin-1-yl]cyclohexyl]iminomethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[5-amino-4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-3,3-difluoropiperidin-1-yl]cyclohexyl]iminomethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 783.76 g/mol, XLogP of 4.48, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-amino-4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-3,3-difluoropiperidin-1-yl]cyclohexyl]iminomethyl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 176591830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).