tert-butyl 3-fluoro-4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C58H65F7N10O8 — CID 170734390

IUPACtert-butyl 3-fluoro-4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2nc3nccc(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)c3[nH]2)CC1.CC(C)(C)OC(=O)N1CCC(c2nc3nccc(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)c3[nH]2)C(F)C1
InChIInChI=1S/C29H33F4N5O4.C29H32F3N5O4/c1-28(2,3)42-27(40)38-15-11-21(22(30)16-38)24-35-23-20(8-12-34-25(23)36-24)17-9-13-37(14-10-17)26(39)18-4-6-19(7-5-18)41-29(31,32)33;1-28(2,3)41-27(39)37-16-11-19(12-17-37)24-34-23-22(8-13-33-25(23)35-24)18-9-14-36(15-10-18)26(38)20-4-6-21(7-5-20)40-29(30,31)32/h4-8,12,17,21-22H,9-11,13-16H2,1-3H3,(H,34,35,36);4-8,11,13,18H,9-10,12,14-17H2,1-3H3,(H,33,34,35)
InChIKeyIPBOVPIWHCHCCQ-UHFFFAOYSA-N
MW1163.21 g/mol
LogP11.84
Rot. Bonds8

About tert-butyl 3-fluoro-4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 3-fluoro-4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 170734390) has the molecular formula C58H65F7N10O8 and a molecular weight of 1163.21 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID170734390
Molecular FormulaC58H65F7N10O8
Molecular Weight1163.21 g/mol
Exact Mass1162.49
IUPAC Nametert-butyl 3-fluoro-4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2nc3nccc(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)c3[nH]2)CC1.CC(C)(C)OC(=O)N1CCC(c2nc3nccc(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)c3[nH]2)C(F)C1
InChIInChI=1S/C29H33F4N5O4.C29H32F3N5O4/c1-28(2,3)42-27(40)38-15-11-21(22(30)16-38)24-35-23-20(8-12-34-25(23)36-24)17-9-13-37(14-10-17)26(39)18-4-6-19(7-5-18)41-29(31,32)33;1-28(2,3)41-27(39)37-16-11-19(12-17-37)24-34-23-22(8-13-33-25(23)35-24)18-9-14-36(15-10-18)26(38)20-4-6-21(7-5-20)40-29(30,31)32/h4-8,12,17,21-22H,9-11,13-16H2,1-3H3,(H,34,35,36);4-8,11,13,18H,9-10,12,14-17H2,1-3H3,(H,33,34,35)
InChIKeyIPBOVPIWHCHCCQ-UHFFFAOYSA-N
XLogP11.84
TPSA201.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.21
LogP ≤ 511.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 3-fluoro-4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

1-[3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 59326903
1-[4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 59327006
(3S)-1-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 155528377
N-{2-Fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]-benzyl}-4-trifluoromethoxy-benzamide
CID 121249871
Tert-butyl 4-(2-(4-(1H-benzo[D]imidazole-2-carbonyl)phenoxy)pyridin-3-YL)piperidine-1-carboxylate
CID 59326866
(4S)-4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one
CID 59326952
1-[(3S)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]pyrrolidin-1-yl]ethanone
CID 59327198
1-[(3R)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 59327203
1-[(3S)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 59326818
5-[4-[4-[5-[4-(difluoromethoxy)phenyl]-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-methyl-pyridine-2-carboxamide
CID 118413990
US10844062, Example 38
CID 130321894
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone
CID 164921692

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 170734390) is tert-butyl 3-fluoro-4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2nc3nccc(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)c3[nH]2)CC1.CC(C)(C)OC(=O)N1CCC(c2nc3nccc(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)c3[nH]2)C(F)C1.
What is the InChIKey of tert-butyl 3-fluoro-4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is IPBOVPIWHCHCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F4N5O4.C29H32F3N5O4/c1-28(2,3)42-27(40)38-15-11-21(22(30)16-38)24-35-23-20(8-12-34-25(23)36-24)17-9-13-37(14-10-17)26(39)18-4-6-19(7-5-18)41-29(31,32)33;1-28(2,3)41-27(39)37-16-11-19(12-17-37)24-34-23-22(8-13-33-25(23)35-24)18-9-14-36(15-10-18)26(38)20-4-6-21(7-5-20)40-29(30,31)32/h4-8,12,17,21-22H,9-11,13-16H2,1-3H3,(H,34,35,36);4-8,11,13,18H,9-10,12,14-17H2,1-3H3,(H,33,34,35).
What are the key properties of tert-butyl 3-fluoro-4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 3-fluoro-4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 1163.21 g/mol, XLogP of 11.84, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 170734390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).