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

C52H52F6N8O4 — CID 159903888

IUPACtert-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
SMILESC.CC(C)(C)OC(=O)N1CCC(n2cnc3c(-c4ccc5ccccc5c4)ccnc32)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.c1ccc2cc(-c3ccnc4c3ncn4C3CCNCC3)ccc2c1
InChIInChI=1S/C26H28N4O2.C21H20N4.C4F6O2.CH4/c1-26(2,3)32-25(31)29-14-11-21(12-15-29)30-17-28-23-22(10-13-27-24(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)19-9-12-23-21-20(19)24-14-25(21)18-7-10-22-11-8-18;5-3(6,7)1(11)2(12)4(8,9)10;/h4-10,13,16-17,21H,11-12,14-15H2,1-3H3;1-6,9,12-14,18,22H,7-8,10-11H2;;1H4
InChIKeyNWHUCVMYFRUMJR-UHFFFAOYSA-N
MW967.03 g/mol
LogP11.88
Rot. Bonds5

About 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

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 (PubChem CID 159903888) has the molecular formula C52H52F6N8O4 and a molecular weight of 967.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159903888
Molecular FormulaC52H52F6N8O4
Molecular Weight967.03 g/mol
Exact Mass966.40
IUPAC Nametert-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
SMILESC.CC(C)(C)OC(=O)N1CCC(n2cnc3c(-c4ccc5ccccc5c4)ccnc32)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.c1ccc2cc(-c3ccnc4c3ncn4C3CCNCC3)ccc2c1
InChIInChI=1S/C26H28N4O2.C21H20N4.C4F6O2.CH4/c1-26(2,3)32-25(31)29-14-11-21(12-15-29)30-17-28-23-22(10-13-27-24(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)19-9-12-23-21-20(19)24-14-25(21)18-7-10-22-11-8-18;5-3(6,7)1(11)2(12)4(8,9)10;/h4-10,13,16-17,21H,11-12,14-15H2,1-3H3;1-6,9,12-14,18,22H,7-8,10-11H2;;1H4
InChIKeyNWHUCVMYFRUMJR-UHFFFAOYSA-N
XLogP11.88
TPSA137.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.03
LogP ≤ 511.88
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)(C)OC(=O)N1CCC(n2cnc3c(-c4ccc5ccccc5c4)ccnc32)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.c1ccc2cc(-c3ccnc4c3ncn4C3CCNCC3)ccc2c1.
What is the InChIKey of 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?
The InChIKey is NWHUCVMYFRUMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2.C21H20N4.C4F6O2.CH4/c1-26(2,3)32-25(31)29-14-11-21(12-15-29)30-17-28-23-22(10-13-27-24(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)19-9-12-23-21-20(19)24-14-25(21)18-7-10-22-11-8-18;5-3(6,7)1(11)2(12)4(8,9)10;/h4-10,13,16-17,21H,11-12,14-15H2,1-3H3;1-6,9,12-14,18,22H,7-8,10-11H2;;1H4.
What are the key properties of 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?
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 has a molecular weight of 967.03 g/mol, XLogP of 11.88, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159903888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).