tert-butyl (2R)-2-[7-[1-[2-nitro-4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]morpholine-4-carboxylate

C28H29F3N6O7 — CID 175994365

IUPACtert-butyl (2R)-2-[7-[1-[2-nitro-4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2nc3nccc(C4=CCN(C(=O)c5ccc(OC(F)(F)F)cc5[N+](=O)[O-])CC4)c3[nH]2)C1
InChIInChI=1S/C28H29F3N6O7/c1-27(2,3)44-26(39)36-12-13-42-21(15-36)23-33-22-18(6-9-32-24(22)34-23)16-7-10-35(11-8-16)25(38)19-5-4-17(43-28(29,30)31)14-20(19)37(40)41/h4-7,9,14,21H,8,10-13,15H2,1-3H3,(H,32,33,34)/t21-/m1/s1
InChIKeyOFYWPUMEVVDVAW-OAQYLSRUSA-N
MW618.57 g/mol
LogP5.00
Rot. Bonds5

About tert-butyl (2R)-2-[7-[1-[2-nitro-4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]morpholine-4-carboxylate

tert-butyl (2R)-2-[7-[1-[2-nitro-4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]morpholine-4-carboxylate (PubChem CID 175994365) has the molecular formula C28H29F3N6O7 and a molecular weight of 618.57 g/mol. Its IUPAC name is tert-butyl (2R)-2-[7-[1-[2-nitro-4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[7-[1-[2-nitro-4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]morpholine-4-carboxylate
PubChem CID175994365
Molecular FormulaC28H29F3N6O7
Molecular Weight618.57 g/mol
Exact Mass618.20
IUPAC Nametert-butyl (2R)-2-[7-[1-[2-nitro-4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2nc3nccc(C4=CCN(C(=O)c5ccc(OC(F)(F)F)cc5[N+](=O)[O-])CC4)c3[nH]2)C1
InChIInChI=1S/C28H29F3N6O7/c1-27(2,3)44-26(39)36-12-13-42-21(15-36)23-33-22-18(6-9-32-24(22)34-23)16-7-10-35(11-8-16)25(38)19-5-4-17(43-28(29,30)31)14-20(19)37(40)41/h4-7,9,14,21H,8,10-13,15H2,1-3H3,(H,32,33,34)/t21-/m1/s1
InChIKeyOFYWPUMEVVDVAW-OAQYLSRUSA-N
XLogP5.00
TPSA153.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.57
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-2-[7-[1-[2-nitro-4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]morpholine-4-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 170734608
tert-butyl 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azetidine-1-carboxylate
CID 170734136
CID 162016125
CID 162016125
tert-butyl (3R)-3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azepane-1-carboxylate
CID 175994299
tert-butyl 2-methyl-4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170734174
[4-[2-[(2S)-oxolan-2-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 174173816
1-[4-[7-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 170734563
tert-butyl 2-(2-aminopyrimidin-4-yl)morpholine-4-carboxylate
CID 172992087
tert-butyl 4-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 174385580
tert-butyl (2R)-2-(2-chloro-3-fluoropyridine-4-carbonyl)morpholine-4-carboxylate
CID 118173490
tert-butyl 3-[7-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]azetidine-1-carboxylate
CID 174181840
tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]morpholine-4-carboxylate
CID 90413859

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[7-[1-[2-nitro-4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[7-[1-[2-nitro-4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]morpholine-4-carboxylate (CID 175994365) is tert-butyl (2R)-2-[7-[1-[2-nitro-4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[7-[1-[2-nitro-4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[7-[1-[2-nitro-4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@@H](c2nc3nccc(C4=CCN(C(=O)c5ccc(OC(F)(F)F)cc5[N+](=O)[O-])CC4)c3[nH]2)C1.
What is the InChIKey of tert-butyl (2R)-2-[7-[1-[2-nitro-4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]morpholine-4-carboxylate?
The InChIKey is OFYWPUMEVVDVAW-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H29F3N6O7/c1-27(2,3)44-26(39)36-12-13-42-21(15-36)23-33-22-18(6-9-32-24(22)34-23)16-7-10-35(11-8-16)25(38)19-5-4-17(43-28(29,30)31)14-20(19)37(40)41/h4-7,9,14,21H,8,10-13,15H2,1-3H3,(H,32,33,34)/t21-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[7-[1-[2-nitro-4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]morpholine-4-carboxylate?
tert-butyl (2R)-2-[7-[1-[2-nitro-4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]morpholine-4-carboxylate has a molecular weight of 618.57 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[7-[1-[2-nitro-4-(trifluoromethoxy)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]morpholine-4-carboxylate is sourced from PubChem (CID 175994365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).