tert-butyl (3R)-3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azepane-1-carboxylate

C30H36F3N5O4 — CID 175994299

IUPACtert-butyl (3R)-3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H](c2nc3nccc(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)c3[nH]2)C1
InChIInChI=1S/C30H36F3N5O4/c1-29(2,3)42-28(40)38-15-5-4-6-21(18-38)25-35-24-23(11-14-34-26(24)36-25)19-12-16-37(17-13-19)27(39)20-7-9-22(10-8-20)41-30(31,32)33/h7-11,14,19,21H,4-6,12-13,15-18H2,1-3H3,(H,34,35,36)/t21-/m1/s1
InChIKeyPOUMKWFDDREIGR-OAQYLSRUSA-N
MW587.64 g/mol
LogP6.38
Rot. Bonds4

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

tert-butyl (3R)-3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azepane-1-carboxylate (PubChem CID 175994299) has the molecular formula C30H36F3N5O4 and a molecular weight of 587.64 g/mol. Its IUPAC name is tert-butyl (3R)-3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azepane-1-carboxylate
PubChem CID175994299
Molecular FormulaC30H36F3N5O4
Molecular Weight587.64 g/mol
Exact Mass587.27
IUPAC Nametert-butyl (3R)-3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H](c2nc3nccc(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)c3[nH]2)C1
InChIInChI=1S/C30H36F3N5O4/c1-29(2,3)42-28(40)38-15-5-4-6-21(18-38)25-35-24-23(11-14-34-26(24)36-25)19-12-16-37(17-13-19)27(39)20-7-9-22(10-8-20)41-30(31,32)33/h7-11,14,19,21H,4-6,12-13,15-18H2,1-3H3,(H,34,35,36)/t21-/m1/s1
InChIKeyPOUMKWFDDREIGR-OAQYLSRUSA-N
XLogP6.38
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.64
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azetidine-1-carboxylate
CID 170734136
[4-(2-piperidin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 170734259
[4-[2-[(1S,3S)-3-aminocyclohexyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 175994345
[4-[2-[(2S)-oxolan-2-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 174173816
[4-[2-(2-methoxypropan-2-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 170734420
[4-[2-[(2S)-azetidin-2-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 174173885
tert-butyl 3-[7-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]azetidine-1-carboxylate
CID 174181840
[4-[2-[(2R)-piperazin-2-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 174174011
[4-[2-(4-pyridin-4-ylpyrrolidin-3-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 176889384
ethane;[4-[2-(3-methoxycyclohexyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone
CID 170734284
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
[4-[2-(4-amino-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 174173824

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azepane-1-carboxylate?
The IUPAC name of 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) is tert-butyl (3R)-3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@@H](c2nc3nccc(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)c3[nH]2)C1.
What is the InChIKey of tert-butyl (3R)-3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azepane-1-carboxylate?
The InChIKey is POUMKWFDDREIGR-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H36F3N5O4/c1-29(2,3)42-28(40)38-15-5-4-6-21(18-38)25-35-24-23(11-14-34-26(24)36-25)19-12-16-37(17-13-19)27(39)20-7-9-22(10-8-20)41-30(31,32)33/h7-11,14,19,21H,4-6,12-13,15-18H2,1-3H3,(H,34,35,36)/t21-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azepane-1-carboxylate?
tert-butyl (3R)-3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azepane-1-carboxylate has a molecular weight of 587.64 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azepane-1-carboxylate is sourced from PubChem (CID 175994299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).