tert-butyl 4-(5-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine

C51H48F6N8O4 — CID 157366207

IUPACtert-butyl 4-(5-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine
SMILESCC(C)(C)OC(=O)N1CCC(n2cnc3ccc(-c4ccc5ccccc5c4)nc32)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.c1ccc2cc(-c3ccc4ncn(C5CCNCC5)c4n3)ccc2c1
InChIInChI=1S/C26H28N4O2.C21H20N4.C4F6O2/c1-26(2,3)32-25(31)29-14-12-21(13-15-29)30-17-27-23-11-10-22(28-24(23)30)20-9-8-18-6-4-5-7-19(18)16-20;1-2-4-16-13-17(6-5-15(16)3-1)19-7-8-20-21(24-19)25(14-23-20)18-9-11-22-12-10-18;5-3(6,7)1(11)2(12)4(8,9)10/h4-11,16-17,21H,12-15H2,1-3H3;1-8,13-14,18,22H,9-12H2;
InChIKeyBJFCKKDRLSPTLI-UHFFFAOYSA-N
MW950.99 g/mol
LogP11.25
Rot. Bonds5

About tert-butyl 4-(5-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine

tert-butyl 4-(5-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine (PubChem CID 157366207) has the molecular formula C51H48F6N8O4 and a molecular weight of 950.99 g/mol. Its IUPAC name is tert-butyl 4-(5-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Nametert-butyl 4-(5-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine
PubChem CID157366207
Molecular FormulaC51H48F6N8O4
Molecular Weight950.99 g/mol
Exact Mass950.37
IUPAC Nametert-butyl 4-(5-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine
SMILESCC(C)(C)OC(=O)N1CCC(n2cnc3ccc(-c4ccc5ccccc5c4)nc32)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.c1ccc2cc(-c3ccc4ncn(C5CCNCC5)c4n3)ccc2c1
InChIInChI=1S/C26H28N4O2.C21H20N4.C4F6O2/c1-26(2,3)32-25(31)29-14-12-21(13-15-29)30-17-27-23-11-10-22(28-24(23)30)20-9-8-18-6-4-5-7-19(18)16-20;1-2-4-16-13-17(6-5-15(16)3-1)19-7-8-20-21(24-19)25(14-23-20)18-9-11-22-12-10-18;5-3(6,7)1(11)2(12)4(8,9)10/h4-11,16-17,21H,12-15H2,1-3H3;1-8,13-14,18,22H,9-12H2;
InChIKeyBJFCKKDRLSPTLI-UHFFFAOYSA-N
XLogP11.25
TPSA137.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.99
LogP ≤ 511.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-Fluorophenyl)-1-(2-(1-(s)-phenylethyl)amino-4-pyrimidinyl)-5-(4-tert.butoxycarbonyl-1-piperazinyl)imidazo[4,5-b]pyridine
CID 21354519
tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate
CID 59084623
Methyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;2,2,2-trifluoro-1-[4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]ethanone
CID 87559297
3-(2-ethyl-3H-benzimidazol-1-ium-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetate)
CID 87628658
Tert-butyl 4-[2-[[(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)amino]methyl]-5-[4-[[(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)amino]methyl]-3-(morpholin-4-ylmethyl)phenyl]phenyl]piperazine-1-carboxylate
CID 138721151
tert-butyl N-[6-methyl-5-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
CID 157332249
1-Benzyl-1-[1-[[4-(dimethylamino)naphthalen-1-yl]methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]urea;1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylindol-5-yl)methyl]piperidin-4-yl]urea
CID 157677026
Tert-butyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;7-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine
CID 158066982
tert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate;N-(3,5-dimethylphenyl)-4-[3-(1-propylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidin-2-amine
CID 158175497
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CID 158392076
N-(2-aminoethyl)-N-(4-isocyanophenyl)-3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide;tert-butyl N-[2-(4-isocyano-N-[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine-6-carbonyl]anilino)ethyl]carbamate;methane
CID 158952418
Tert-butyl 4-(7-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;methane;7-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine
CID 159903888

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine?
The IUPAC name of tert-butyl 4-(5-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine (CID 157366207) is tert-butyl 4-(5-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine.
What is the SMILES notation for tert-butyl 4-(5-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine?
The canonical SMILES for tert-butyl 4-(5-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine is CC(C)(C)OC(=O)N1CCC(n2cnc3ccc(-c4ccc5ccccc5c4)nc32)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.c1ccc2cc(-c3ccc4ncn(C5CCNCC5)c4n3)ccc2c1.
What is the InChIKey of tert-butyl 4-(5-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine?
The InChIKey is BJFCKKDRLSPTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2.C21H20N4.C4F6O2/c1-26(2,3)32-25(31)29-14-12-21(13-15-29)30-17-27-23-11-10-22(28-24(23)30)20-9-8-18-6-4-5-7-19(18)16-20;1-2-4-16-13-17(6-5-15(16)3-1)19-7-8-20-21(24-19)25(14-23-20)18-9-11-22-12-10-18;5-3(6,7)1(11)2(12)4(8,9)10/h4-11,16-17,21H,12-15H2,1-3H3;1-8,13-14,18,22H,9-12H2;.
What are the key properties of tert-butyl 4-(5-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine?
tert-butyl 4-(5-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine has a molecular weight of 950.99 g/mol, XLogP of 11.25, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-naphthalen-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione;5-naphthalen-2-yl-3-piperidin-4-ylimidazo[4,5-b]pyridine is sourced from PubChem (CID 157366207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).