6-[2-(3-bromopyrazolo[1,5-a]pyridin-5-yl)-2-oxoethyl]pyridine-3-carbonitrile;4-[5-[2-(5-cyano-2-pyridinyl)acetyl]pyrazolo[1,5-a]pyridin-3-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid;palladium;tetrakis(triphenylphosphane)

C118H96BBrN10O6P4Pd — CID 157086306

IUPAC6-[2-(3-bromopyrazolo[1,5-a]pyridin-5-yl)-2-oxoethyl]pyridine-3-carbonitrile;4-[5-[2-(5-cyano-2-pyridinyl)acetyl]pyrazolo[1,5-a]pyridin-3-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid;palladium;tetrakis(triphenylphosphane)
SMILESCNC(=O)c1ccc(-c2cnn3ccc(C(=O)Cc4ccc(C#N)cn4)cc23)cc1.CNC(=O)c1ccc(B(O)O)cc1.N#Cc1ccc(CC(=O)c2ccn3ncc(Br)c3c2)nc1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H17N5O2.4C18H15P.C15H9BrN4O.C8H10BNO3.Pd/c1-25-23(30)17-5-3-16(4-6-17)20-14-27-28-9-8-18(10-21(20)28)22(29)11-19-7-2-15(12-24)13-26-19;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-13-9-19-20-4-3-11(5-14(13)20)15(21)6-12-2-1-10(7-17)8-18-12;1-10-8(11)6-2-4-7(5-3-6)9(12)13;/h2-10,13-14H,11H2,1H3,(H,25,30);4*1-15H;1-5,8-9H,6H2;2-5,12-13H,1H3,(H,10,11);
InChIKeyAECWZWCIEGXPEP-UHFFFAOYSA-N
MW2071.16 g/mol
LogP18.34
Rot. Bonds22

About 6-[2-(3-bromopyrazolo[1,5-a]pyridin-5-yl)-2-oxoethyl]pyridine-3-carbonitrile;4-[5-[2-(5-cyano-2-pyridinyl)acetyl]pyrazolo[1,5-a]pyridin-3-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid;palladium;tetrakis(triphenylphosphane)

6-[2-(3-bromopyrazolo[1,5-a]pyridin-5-yl)-2-oxoethyl]pyridine-3-carbonitrile;4-[5-[2-(5-cyano-2-pyridinyl)acetyl]pyrazolo[1,5-a]pyridin-3-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid;palladium;tetrakis(triphenylphosphane) (PubChem CID 157086306) has the molecular formula C118H96BBrN10O6P4Pd and a molecular weight of 2071.16 g/mol. Its IUPAC name is 6-[2-(3-bromopyrazolo[1,5-a]pyridin-5-yl)-2-oxoethyl]pyridine-3-carbonitrile;4-[5-[2-(5-cyano-2-pyridinyl)acetyl]pyrazolo[1,5-a]pyridin-3-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name6-[2-(3-bromopyrazolo[1,5-a]pyridin-5-yl)-2-oxoethyl]pyridine-3-carbonitrile;4-[5-[2-(5-cyano-2-pyridinyl)acetyl]pyrazolo[1,5-a]pyridin-3-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid;palladium;tetrakis(triphenylphosphane)
PubChem CID157086306
Molecular FormulaC118H96BBrN10O6P4Pd
Molecular Weight2071.16 g/mol
Exact Mass2068.48
IUPAC Name6-[2-(3-bromopyrazolo[1,5-a]pyridin-5-yl)-2-oxoethyl]pyridine-3-carbonitrile;4-[5-[2-(5-cyano-2-pyridinyl)acetyl]pyrazolo[1,5-a]pyridin-3-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid;palladium;tetrakis(triphenylphosphane)
SMILESCNC(=O)c1ccc(-c2cnn3ccc(C(=O)Cc4ccc(C#N)cn4)cc23)cc1.CNC(=O)c1ccc(B(O)O)cc1.N#Cc1ccc(CC(=O)c2ccn3ncc(Br)c3c2)nc1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H17N5O2.4C18H15P.C15H9BrN4O.C8H10BNO3.Pd/c1-25-23(30)17-5-3-16(4-6-17)20-14-27-28-9-8-18(10-21(20)28)22(29)11-19-7-2-15(12-24)13-26-19;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-13-9-19-20-4-3-11(5-14(13)20)15(21)6-12-2-1-10(7-17)8-18-12;1-10-8(11)6-2-4-7(5-3-6)9(12)13;/h2-10,13-14H,11H2,1H3,(H,25,30);4*1-15H;1-5,8-9H,6H2;2-5,12-13H,1H3,(H,10,11);
InChIKeyAECWZWCIEGXPEP-UHFFFAOYSA-N
XLogP18.34
TPSA240.76 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002071.16
LogP ≤ 518.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-[2-(3-bromopyrazolo[1,5-a]pyridin-5-yl)-2-oxoethyl]pyridine-3-carbonitrile;4-[5-[2-(5-cyano-2-pyridinyl)acetyl]pyrazolo[1,5-a]pyridin-3-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid;palladium;tetrakis(triphenylphosphane) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-bromopyrazolo[1,5-a]pyridin-5-yl)-2-oxoethyl]pyridine-3-carbonitrile;4-[5-[2-(5-cyano-2-pyridinyl)acetyl]pyrazolo[1,5-a]pyridin-3-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of 6-[2-(3-bromopyrazolo[1,5-a]pyridin-5-yl)-2-oxoethyl]pyridine-3-carbonitrile;4-[5-[2-(5-cyano-2-pyridinyl)acetyl]pyrazolo[1,5-a]pyridin-3-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid;palladium;tetrakis(triphenylphosphane) (CID 157086306) is 6-[2-(3-bromopyrazolo[1,5-a]pyridin-5-yl)-2-oxoethyl]pyridine-3-carbonitrile;4-[5-[2-(5-cyano-2-pyridinyl)acetyl]pyrazolo[1,5-a]pyridin-3-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for 6-[2-(3-bromopyrazolo[1,5-a]pyridin-5-yl)-2-oxoethyl]pyridine-3-carbonitrile;4-[5-[2-(5-cyano-2-pyridinyl)acetyl]pyrazolo[1,5-a]pyridin-3-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for 6-[2-(3-bromopyrazolo[1,5-a]pyridin-5-yl)-2-oxoethyl]pyridine-3-carbonitrile;4-[5-[2-(5-cyano-2-pyridinyl)acetyl]pyrazolo[1,5-a]pyridin-3-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid;palladium;tetrakis(triphenylphosphane) is CNC(=O)c1ccc(-c2cnn3ccc(C(=O)Cc4ccc(C#N)cn4)cc23)cc1.CNC(=O)c1ccc(B(O)O)cc1.N#Cc1ccc(CC(=O)c2ccn3ncc(Br)c3c2)nc1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 6-[2-(3-bromopyrazolo[1,5-a]pyridin-5-yl)-2-oxoethyl]pyridine-3-carbonitrile;4-[5-[2-(5-cyano-2-pyridinyl)acetyl]pyrazolo[1,5-a]pyridin-3-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid;palladium;tetrakis(triphenylphosphane)?
The InChIKey is AECWZWCIEGXPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O2.4C18H15P.C15H9BrN4O.C8H10BNO3.Pd/c1-25-23(30)17-5-3-16(4-6-17)20-14-27-28-9-8-18(10-21(20)28)22(29)11-19-7-2-15(12-24)13-26-19;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-13-9-19-20-4-3-11(5-14(13)20)15(21)6-12-2-1-10(7-17)8-18-12;1-10-8(11)6-2-4-7(5-3-6)9(12)13;/h2-10,13-14H,11H2,1H3,(H,25,30);4*1-15H;1-5,8-9H,6H2;2-5,12-13H,1H3,(H,10,11);.
What are the key properties of 6-[2-(3-bromopyrazolo[1,5-a]pyridin-5-yl)-2-oxoethyl]pyridine-3-carbonitrile;4-[5-[2-(5-cyano-2-pyridinyl)acetyl]pyrazolo[1,5-a]pyridin-3-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid;palladium;tetrakis(triphenylphosphane)?
6-[2-(3-bromopyrazolo[1,5-a]pyridin-5-yl)-2-oxoethyl]pyridine-3-carbonitrile;4-[5-[2-(5-cyano-2-pyridinyl)acetyl]pyrazolo[1,5-a]pyridin-3-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid;palladium;tetrakis(triphenylphosphane) has a molecular weight of 2071.16 g/mol, XLogP of 18.34, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-bromopyrazolo[1,5-a]pyridin-5-yl)-2-oxoethyl]pyridine-3-carbonitrile;4-[5-[2-(5-cyano-2-pyridinyl)acetyl]pyrazolo[1,5-a]pyridin-3-yl]-N-methylbenzamide;[4-(methylcarbamoyl)phenyl]boronic acid;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 157086306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).