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

C27H30F3N5O4 — CID 170734136

IUPACtert-butyl 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2nc3nccc(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)c3[nH]2)C1
InChIInChI=1S/C27H30F3N5O4/c1-26(2,3)39-25(37)35-14-18(15-35)22-32-21-20(8-11-31-23(21)33-22)16-9-12-34(13-10-16)24(36)17-4-6-19(7-5-17)38-27(28,29)30/h4-8,11,16,18H,9-10,12-15H2,1-3H3,(H,31,32,33)
InChIKeyDEGBTYIRRFXBSN-UHFFFAOYSA-N
MW545.56 g/mol
LogP5.21
Rot. Bonds4

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

tert-butyl 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azetidine-1-carboxylate (PubChem CID 170734136) has the molecular formula C27H30F3N5O4 and a molecular weight of 545.56 g/mol. Its IUPAC name is tert-butyl 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azetidine-1-carboxylate
PubChem CID170734136
Molecular FormulaC27H30F3N5O4
Molecular Weight545.56 g/mol
Exact Mass545.22
IUPAC Nametert-butyl 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2nc3nccc(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)c3[nH]2)C1
InChIInChI=1S/C27H30F3N5O4/c1-26(2,3)39-25(37)35-14-18(15-35)22-32-21-20(8-11-31-23(21)33-22)16-9-12-34(13-10-16)24(36)17-4-6-19(7-5-17)38-27(28,29)30/h4-8,11,16,18H,9-10,12-15H2,1-3H3,(H,31,32,33)
InChIKeyDEGBTYIRRFXBSN-UHFFFAOYSA-N
XLogP5.21
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.56
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
[4-(2-piperidin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 170734259
[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-[(2S)-azetidin-2-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 174173885
[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-[(1S,3S)-3-aminocyclohexyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 175994345
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
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
[4-[2-(4-aminooxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid
CID 174174133

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azetidine-1-carboxylate (CID 170734136) is tert-butyl 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2nc3nccc(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)c3[nH]2)C1.
What is the InChIKey of tert-butyl 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azetidine-1-carboxylate?
The InChIKey is DEGBTYIRRFXBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O4/c1-26(2,3)39-25(37)35-14-18(15-35)22-32-21-20(8-11-31-23(21)33-22)16-9-12-34(13-10-16)24(36)17-4-6-19(7-5-17)38-27(28,29)30/h4-8,11,16,18H,9-10,12-15H2,1-3H3,(H,31,32,33).
What are the key properties of tert-butyl 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azetidine-1-carboxylate?
tert-butyl 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azetidine-1-carboxylate has a molecular weight of 545.56 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azetidine-1-carboxylate is sourced from PubChem (CID 170734136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).