tert-butyl (3R)-3-[3-(3-bromo-1-methylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[3-(1-methyl-3-pyridin-4-ylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;pyridin-4-ylboronic acid

C50H60BBrN14O6 — CID 158825050

IUPACtert-butyl (3R)-3-[3-(3-bromo-1-methylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[3-(1-methyl-3-pyridin-4-ylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;pyridin-4-ylboronic acid
SMILESCn1nc(-c2ccncc2)c2cc(-c3n[nH]c([C@@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)ccc21.Cn1nc(Br)c2cc(-c3n[nH]c([C@@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)ccc21.OB(O)c1ccncc1
InChIInChI=1S/C25H29N7O2.C20H25BrN6O2.C5H6BNO2/c1-25(2,3)34-24(33)32-13-5-6-18(15-32)23-27-22(28-29-23)17-7-8-20-19(14-17)21(30-31(20)4)16-9-11-26-12-10-16;1-20(2,3)29-19(28)27-9-5-6-13(11-27)18-22-17(23-24-18)12-7-8-15-14(10-12)16(21)25-26(15)4;8-6(9)5-1-3-7-4-2-5/h7-12,14,18H,5-6,13,15H2,1-4H3,(H,27,28,29);7-8,10,13H,5-6,9,11H2,1-4H3,(H,22,23,24);1-4,8-9H/t18-;13-;/m11./s1
InChIKeyIWIUBKSQLVGHRK-YSKOCPKOSA-N
MW1043.84 g/mol
LogP7.53
Rot. Bonds6

About tert-butyl (3R)-3-[3-(3-bromo-1-methylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[3-(1-methyl-3-pyridin-4-ylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;pyridin-4-ylboronic acid

tert-butyl (3R)-3-[3-(3-bromo-1-methylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[3-(1-methyl-3-pyridin-4-ylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;pyridin-4-ylboronic acid (PubChem CID 158825050) has the molecular formula C50H60BBrN14O6 and a molecular weight of 1043.84 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-(3-bromo-1-methylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[3-(1-methyl-3-pyridin-4-ylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;pyridin-4-ylboronic acid.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-(3-bromo-1-methylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[3-(1-methyl-3-pyridin-4-ylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;pyridin-4-ylboronic acid
PubChem CID158825050
Molecular FormulaC50H60BBrN14O6
Molecular Weight1043.84 g/mol
Exact Mass1042.41
IUPAC Nametert-butyl (3R)-3-[3-(3-bromo-1-methylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[3-(1-methyl-3-pyridin-4-ylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;pyridin-4-ylboronic acid
SMILESCn1nc(-c2ccncc2)c2cc(-c3n[nH]c([C@@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)ccc21.Cn1nc(Br)c2cc(-c3n[nH]c([C@@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)ccc21.OB(O)c1ccncc1
InChIInChI=1S/C25H29N7O2.C20H25BrN6O2.C5H6BNO2/c1-25(2,3)34-24(33)32-13-5-6-18(15-32)23-27-22(28-29-23)17-7-8-20-19(14-17)21(30-31(20)4)16-9-11-26-12-10-16;1-20(2,3)29-19(28)27-9-5-6-13(11-27)18-22-17(23-24-18)12-7-8-15-14(10-12)16(21)25-26(15)4;8-6(9)5-1-3-7-4-2-5/h7-12,14,18H,5-6,13,15H2,1-4H3,(H,27,28,29);7-8,10,13H,5-6,9,11H2,1-4H3,(H,22,23,24);1-4,8-9H/t18-;13-;/m11./s1
InChIKeyIWIUBKSQLVGHRK-YSKOCPKOSA-N
XLogP7.53
TPSA244.10 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.84
LogP ≤ 57.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-3-[3-(3-bromo-1-methylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[3-(1-methyl-3-pyridin-4-ylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;pyridin-4-ylboronic acid with MolForge

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Related Compounds

(1S,4S)-tert-butyl 5-(4-(3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-3-methylphenyl)-2,5-diazabicyclo-[2.2.1]heptane-2-carboxylate
CID 66878252
tert-butyl (1S,4S)-5-[[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66896288
tert-butyl 3-[2-methyl-5-(3-pyridin-4-yl-1H-indazol-5-yl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 67517330
(R)-tert-butyl 3-(1-methyl-3-(3-(pyridin-4-yl)-1H-indazol-5-yl)-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 67517332
tert-butyl (1S,4S)-5-[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 68666349
(R)-tert-butyl 3-(3-(3-bromo-1-trityl-1H-indazol-5-yl)-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 86695578
(R)-tert-butyl 3-(3-(3-(pyridin-4-yl)-1-trityl-1H-indazol-5-yl)-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 86695579
tert-butyl 3-[3-(3-pyridin-4-yl-1-tritylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate
CID 89790512
tert-butyl 3-[3-(3-bromo-1-tritylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate
CID 89790566
tert-butyl (3R)-3-[3-(1-methyl-3-pyridin-4-ylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate
CID 89797212
tert-butyl 4-(bromomethyl)piperidine-1-carboxylate;6-[[5-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;6-[[6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
CID 157503355
tert-butyl (3R)-3-[3-(1-methyl-3-pyridin-4-ylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;dichloromethane;5-[5-[(3R)-piperidin-3-yl]-1H-1,2,4-triazol-3-yl]-3-pyridin-4-yl-1H-indazole
CID 157531047

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-(3-bromo-1-methylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[3-(1-methyl-3-pyridin-4-ylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;pyridin-4-ylboronic acid?
The IUPAC name of tert-butyl (3R)-3-[3-(3-bromo-1-methylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[3-(1-methyl-3-pyridin-4-ylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;pyridin-4-ylboronic acid (CID 158825050) is tert-butyl (3R)-3-[3-(3-bromo-1-methylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[3-(1-methyl-3-pyridin-4-ylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;pyridin-4-ylboronic acid.
What is the SMILES notation for tert-butyl (3R)-3-[3-(3-bromo-1-methylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[3-(1-methyl-3-pyridin-4-ylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;pyridin-4-ylboronic acid?
The canonical SMILES for tert-butyl (3R)-3-[3-(3-bromo-1-methylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[3-(1-methyl-3-pyridin-4-ylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;pyridin-4-ylboronic acid is Cn1nc(-c2ccncc2)c2cc(-c3n[nH]c([C@@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)ccc21.Cn1nc(Br)c2cc(-c3n[nH]c([C@@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)ccc21.OB(O)c1ccncc1.
What is the InChIKey of tert-butyl (3R)-3-[3-(3-bromo-1-methylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[3-(1-methyl-3-pyridin-4-ylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;pyridin-4-ylboronic acid?
The InChIKey is IWIUBKSQLVGHRK-YSKOCPKOSA-N. The full InChI is InChI=1S/C25H29N7O2.C20H25BrN6O2.C5H6BNO2/c1-25(2,3)34-24(33)32-13-5-6-18(15-32)23-27-22(28-29-23)17-7-8-20-19(14-17)21(30-31(20)4)16-9-11-26-12-10-16;1-20(2,3)29-19(28)27-9-5-6-13(11-27)18-22-17(23-24-18)12-7-8-15-14(10-12)16(21)25-26(15)4;8-6(9)5-1-3-7-4-2-5/h7-12,14,18H,5-6,13,15H2,1-4H3,(H,27,28,29);7-8,10,13H,5-6,9,11H2,1-4H3,(H,22,23,24);1-4,8-9H/t18-;13-;/m11./s1.
What are the key properties of tert-butyl (3R)-3-[3-(3-bromo-1-methylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[3-(1-methyl-3-pyridin-4-ylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;pyridin-4-ylboronic acid?
tert-butyl (3R)-3-[3-(3-bromo-1-methylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[3-(1-methyl-3-pyridin-4-ylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;pyridin-4-ylboronic acid has a molecular weight of 1043.84 g/mol, XLogP of 7.53, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-(3-bromo-1-methylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[3-(1-methyl-3-pyridin-4-ylindazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate;pyridin-4-ylboronic acid is sourced from PubChem (CID 158825050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).