3-[2-[3-[[4,5-dimethyl-2-[2-(2-phenylethynyl)-4-(2-pyrazin-2-ylethylcarbamoyl)phenyl]pyrazol-3-yl]methyl]phenyl]ethynyl]-N-(2-pyrazin-2-ylethyl)-4-pyrazol-1-ylbenzamide

C51H42N10O2 — CID 123768714

IUPAC3-[2-[3-[[4,5-dimethyl-2-[2-(2-phenylethynyl)-4-(2-pyrazin-2-ylethylcarbamoyl)phenyl]pyrazol-3-yl]methyl]phenyl]ethynyl]-N-(2-pyrazin-2-ylethyl)-4-pyrazol-1-ylbenzamide
SMILESCc1nn(-c2ccc(C(=O)NCCc3cnccn3)cc2C#Cc2ccccc2)c(Cc2cccc(C#Cc3cc(C(=O)NCCc4cnccn4)ccc3-n3cccn3)c2)c1C
InChIInChI=1S/C51H42N10O2/c1-36-37(2)59-61(48-19-17-44(33-42(48)14-12-38-8-4-3-5-9-38)51(63)57-24-21-46-35-53-26-28-55-46)49(36)31-40-11-6-10-39(30-40)13-15-41-32-43(16-18-47(41)60-29-7-22-58-60)50(62)56-23-20-45-34-52-25-27-54-45/h3-11,16-19,22,25-30,32-35H,20-21,23-24,31H2,1-2H3,(H,56,62)(H,57,63)
InChIKeyMFQSKNFRSUNMLM-UHFFFAOYSA-N
MW826.97 g/mol
LogP6.59
Rot. Bonds12

About 3-[2-[3-[[4,5-dimethyl-2-[2-(2-phenylethynyl)-4-(2-pyrazin-2-ylethylcarbamoyl)phenyl]pyrazol-3-yl]methyl]phenyl]ethynyl]-N-(2-pyrazin-2-ylethyl)-4-pyrazol-1-ylbenzamide

3-[2-[3-[[4,5-dimethyl-2-[2-(2-phenylethynyl)-4-(2-pyrazin-2-ylethylcarbamoyl)phenyl]pyrazol-3-yl]methyl]phenyl]ethynyl]-N-(2-pyrazin-2-ylethyl)-4-pyrazol-1-ylbenzamide (PubChem CID 123768714) has the molecular formula C51H42N10O2 and a molecular weight of 826.97 g/mol. Its IUPAC name is 3-[2-[3-[[4,5-dimethyl-2-[2-(2-phenylethynyl)-4-(2-pyrazin-2-ylethylcarbamoyl)phenyl]pyrazol-3-yl]methyl]phenyl]ethynyl]-N-(2-pyrazin-2-ylethyl)-4-pyrazol-1-ylbenzamide.

Molecular Properties

Compound Name3-[2-[3-[[4,5-dimethyl-2-[2-(2-phenylethynyl)-4-(2-pyrazin-2-ylethylcarbamoyl)phenyl]pyrazol-3-yl]methyl]phenyl]ethynyl]-N-(2-pyrazin-2-ylethyl)-4-pyrazol-1-ylbenzamide
PubChem CID123768714
Molecular FormulaC51H42N10O2
Molecular Weight826.97 g/mol
Exact Mass826.35
IUPAC Name3-[2-[3-[[4,5-dimethyl-2-[2-(2-phenylethynyl)-4-(2-pyrazin-2-ylethylcarbamoyl)phenyl]pyrazol-3-yl]methyl]phenyl]ethynyl]-N-(2-pyrazin-2-ylethyl)-4-pyrazol-1-ylbenzamide
SMILESCc1nn(-c2ccc(C(=O)NCCc3cnccn3)cc2C#Cc2ccccc2)c(Cc2cccc(C#Cc3cc(C(=O)NCCc4cnccn4)ccc3-n3cccn3)c2)c1C
InChIInChI=1S/C51H42N10O2/c1-36-37(2)59-61(48-19-17-44(33-42(48)14-12-38-8-4-3-5-9-38)51(63)57-24-21-46-35-53-26-28-55-46)49(36)31-40-11-6-10-39(30-40)13-15-41-32-43(16-18-47(41)60-29-7-22-58-60)50(62)56-23-20-45-34-52-25-27-54-45/h3-11,16-19,22,25-30,32-35H,20-21,23-24,31H2,1-2H3,(H,56,62)(H,57,63)
InChIKeyMFQSKNFRSUNMLM-UHFFFAOYSA-N
XLogP6.59
TPSA145.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.97
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[2-[3-[[4,5-dimethyl-2-[2-(2-phenylethynyl)-4-(2-pyrazin-2-ylethylcarbamoyl)phenyl]pyrazol-3-yl]methyl]phenyl]ethynyl]-N-(2-pyrazin-2-ylethyl)-4-pyrazol-1-ylbenzamide with MolForge

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Related Compounds

Galunisertib
CID 10090485
Dihydropyrrolopyrazole, 9
CID 10203646
N-ethyl-5-methyl-N-[2-[3-(6-methyl-2-pyridinyl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide
CID 57389484
N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-5-methyl-2-(triazol-2-yl)benzamide
CID 57389725
N-[2-methyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71283495
6H-Pyrazolo[3,5-kl]acridine-5-carboxamide, N,N'-[methyliminobis(3,1-propanediyl)] bis[2-[2-(dimethylamino)ethyl]-
CID 135426709
N-[(Pyridin-2-Yl)methyl]-4-[4-(Pyridin-4-Yl)-1h-Pyrazol-1-Yl]benzamide
CID 3685259
3-((3-(6-Methylpyridin-2-yl)-4-(quinolin-6-yl)-1H-pyrazol-1-yl)methyl)benzamide
CID 46907143
3-((3-(6-Methylpyridin-2-yl)-4-(1,5-naphthyridin-2-yl)-1H-pyrazol-1-yl)methyl)benzamide
CID 46907145
3-((4-(6-Methylpyridin-2-yl)-3-(quinolin-6-yl)-1H-pyrazol-1-yl)methyl)benzamide
CID 46907179
N-isopropyl-3-(5-(4-(4-methylpiperazin-1-yl)-3-(pyridin-4-yl)phenyl)-1H-pyrazol-3-yl)benzamide
CID 53324193
N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-N,5-dimethyl-2-(triazol-2-yl)benzamide
CID 57389801

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[4,5-dimethyl-2-[2-(2-phenylethynyl)-4-(2-pyrazin-2-ylethylcarbamoyl)phenyl]pyrazol-3-yl]methyl]phenyl]ethynyl]-N-(2-pyrazin-2-ylethyl)-4-pyrazol-1-ylbenzamide?
The IUPAC name of 3-[2-[3-[[4,5-dimethyl-2-[2-(2-phenylethynyl)-4-(2-pyrazin-2-ylethylcarbamoyl)phenyl]pyrazol-3-yl]methyl]phenyl]ethynyl]-N-(2-pyrazin-2-ylethyl)-4-pyrazol-1-ylbenzamide (CID 123768714) is 3-[2-[3-[[4,5-dimethyl-2-[2-(2-phenylethynyl)-4-(2-pyrazin-2-ylethylcarbamoyl)phenyl]pyrazol-3-yl]methyl]phenyl]ethynyl]-N-(2-pyrazin-2-ylethyl)-4-pyrazol-1-ylbenzamide.
What is the SMILES notation for 3-[2-[3-[[4,5-dimethyl-2-[2-(2-phenylethynyl)-4-(2-pyrazin-2-ylethylcarbamoyl)phenyl]pyrazol-3-yl]methyl]phenyl]ethynyl]-N-(2-pyrazin-2-ylethyl)-4-pyrazol-1-ylbenzamide?
The canonical SMILES for 3-[2-[3-[[4,5-dimethyl-2-[2-(2-phenylethynyl)-4-(2-pyrazin-2-ylethylcarbamoyl)phenyl]pyrazol-3-yl]methyl]phenyl]ethynyl]-N-(2-pyrazin-2-ylethyl)-4-pyrazol-1-ylbenzamide is Cc1nn(-c2ccc(C(=O)NCCc3cnccn3)cc2C#Cc2ccccc2)c(Cc2cccc(C#Cc3cc(C(=O)NCCc4cnccn4)ccc3-n3cccn3)c2)c1C.
What is the InChIKey of 3-[2-[3-[[4,5-dimethyl-2-[2-(2-phenylethynyl)-4-(2-pyrazin-2-ylethylcarbamoyl)phenyl]pyrazol-3-yl]methyl]phenyl]ethynyl]-N-(2-pyrazin-2-ylethyl)-4-pyrazol-1-ylbenzamide?
The InChIKey is MFQSKNFRSUNMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42N10O2/c1-36-37(2)59-61(48-19-17-44(33-42(48)14-12-38-8-4-3-5-9-38)51(63)57-24-21-46-35-53-26-28-55-46)49(36)31-40-11-6-10-39(30-40)13-15-41-32-43(16-18-47(41)60-29-7-22-58-60)50(62)56-23-20-45-34-52-25-27-54-45/h3-11,16-19,22,25-30,32-35H,20-21,23-24,31H2,1-2H3,(H,56,62)(H,57,63).
What are the key properties of 3-[2-[3-[[4,5-dimethyl-2-[2-(2-phenylethynyl)-4-(2-pyrazin-2-ylethylcarbamoyl)phenyl]pyrazol-3-yl]methyl]phenyl]ethynyl]-N-(2-pyrazin-2-ylethyl)-4-pyrazol-1-ylbenzamide?
3-[2-[3-[[4,5-dimethyl-2-[2-(2-phenylethynyl)-4-(2-pyrazin-2-ylethylcarbamoyl)phenyl]pyrazol-3-yl]methyl]phenyl]ethynyl]-N-(2-pyrazin-2-ylethyl)-4-pyrazol-1-ylbenzamide has a molecular weight of 826.97 g/mol, XLogP of 6.59, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[[4,5-dimethyl-2-[2-(2-phenylethynyl)-4-(2-pyrazin-2-ylethylcarbamoyl)phenyl]pyrazol-3-yl]methyl]phenyl]ethynyl]-N-(2-pyrazin-2-ylethyl)-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 123768714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).