tert-butyl 5-[4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C40H54FN7O6 — CID 66729031

IUPACtert-butyl 5-[4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2C(=O)C1CCC(n2c(NC(=O)c3cccc(F)c3)nc3cnc(OCCN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIInChI=1S/C40H54FN7O6/c1-39(2,3)54-38(51)47-24-30-20-31(47)23-46(30)36(50)25-9-11-29(12-10-25)48-33-21-34(53-18-17-45-15-13-27(14-16-45)40(4,5)52)42-22-32(33)43-37(48)44-35(49)26-7-6-8-28(41)19-26/h6-8,19,21-22,25,27,29-31,52H,9-18,20,23-24H2,1-5H3,(H,43,44,49)
InChIKeyYEADYWCVMFHVSL-UHFFFAOYSA-N
MW747.91 g/mol
LogP5.64
Rot. Bonds9

About tert-butyl 5-[4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 66729031) has the molecular formula C40H54FN7O6 and a molecular weight of 747.91 g/mol. Its IUPAC name is tert-butyl 5-[4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID66729031
Molecular FormulaC40H54FN7O6
Molecular Weight747.91 g/mol
Exact Mass747.41
IUPAC Nametert-butyl 5-[4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2C(=O)C1CCC(n2c(NC(=O)c3cccc(F)c3)nc3cnc(OCCN4CCC(C(C)(C)O)CC4)cc32)CC1
InChIInChI=1S/C40H54FN7O6/c1-39(2,3)54-38(51)47-24-30-20-31(47)23-46(30)36(50)25-9-11-29(12-10-25)48-33-21-34(53-18-17-45-15-13-27(14-16-45)40(4,5)52)42-22-32(33)43-37(48)44-35(49)26-7-6-8-28(41)19-26/h6-8,19,21-22,25,27,29-31,52H,9-18,20,23-24H2,1-5H3,(H,43,44,49)
InChIKeyYEADYWCVMFHVSL-UHFFFAOYSA-N
XLogP5.64
TPSA142.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.91
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 5-[4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylate
CID 66728850
N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide
CID 56652403
3-cyano-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide
CID 56652402
ethyl 4-[2-[(3-fluorobenzoyl)amino]-6-(2-phenylmethoxyethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate
CID 123411083
N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(prop-2-enylsulfamoyl)benzamide
CID 66728651
N-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide;dihydrochloride
CID 66729131
4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(methoxycarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
CID 56650357
4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid
CID 66728738
4-fluoro-N-[6-(3-morpholin-4-ylpropoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide
CID 66728817
N-[1-[3-(3-bromophenyl)-3-carbamoylcyclobutyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]-4-fluorobenzamide
CID 56655157
N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]pyridine-4-carboxamide
CID 56650031
N-[6-[(4-tert-butylpiperidin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide
CID 158170449

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-[4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 66729031) is tert-butyl 5-[4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1CN2C(=O)C1CCC(n2c(NC(=O)c3cccc(F)c3)nc3cnc(OCCN4CCC(C(C)(C)O)CC4)cc32)CC1.
What is the InChIKey of tert-butyl 5-[4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is YEADYWCVMFHVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54FN7O6/c1-39(2,3)54-38(51)47-24-30-20-31(47)23-46(30)36(50)25-9-11-29(12-10-25)48-33-21-34(53-18-17-45-15-13-27(14-16-45)40(4,5)52)42-22-32(33)43-37(48)44-35(49)26-7-6-8-28(41)19-26/h6-8,19,21-22,25,27,29-31,52H,9-18,20,23-24H2,1-5H3,(H,43,44,49).
What are the key properties of tert-butyl 5-[4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-[4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 747.91 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 66729031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).