N-[2-(5-methylpyrazol-1-yl)ethyl]-4-pyrazol-1-yl-3-[2-[6-[2-[2-(2-pyridin-3-ylethynyl)-4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyrazol-3-yl]-3-pyridinyl]ethynyl]benzamide

C46H35N11O2 — CID 123844786

IUPACN-[2-(5-methylpyrazol-1-yl)ethyl]-4-pyrazol-1-yl-3-[2-[6-[2-[2-(2-pyridin-3-ylethynyl)-4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyrazol-3-yl]-3-pyridinyl]ethynyl]benzamide
SMILESCc1ccnn1CCNC(=O)c1ccc(-n2cccn2)c(C#Cc2ccc(-c3ccnn3-c3ccc(C(=O)NCc4cccnc4)cc3C#Cc3cccnc3)nc2)c1
InChIInChI=1S/C46H35N11O2/c1-33-17-22-53-55(33)26-24-49-45(58)39-12-15-42(56-25-4-21-52-56)37(27-39)10-8-35-9-14-41(50-31-35)44-18-23-54-57(44)43-16-13-40(46(59)51-32-36-6-3-20-48-30-36)28-38(43)11-7-34-5-2-19-47-29-34/h2-6,9,12-23,25,27-31H,24,26,32H2,1H3,(H,49,58)(H,51,59)
InChIKeyPVUSCHCDTBCXSO-UHFFFAOYSA-N
MW773.86 g/mol
LogP5.57
Rot. Bonds10

About N-[2-(5-methylpyrazol-1-yl)ethyl]-4-pyrazol-1-yl-3-[2-[6-[2-[2-(2-pyridin-3-ylethynyl)-4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyrazol-3-yl]-3-pyridinyl]ethynyl]benzamide

N-[2-(5-methylpyrazol-1-yl)ethyl]-4-pyrazol-1-yl-3-[2-[6-[2-[2-(2-pyridin-3-ylethynyl)-4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyrazol-3-yl]-3-pyridinyl]ethynyl]benzamide (PubChem CID 123844786) has the molecular formula C46H35N11O2 and a molecular weight of 773.86 g/mol. Its IUPAC name is N-[2-(5-methylpyrazol-1-yl)ethyl]-4-pyrazol-1-yl-3-[2-[6-[2-[2-(2-pyridin-3-ylethynyl)-4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyrazol-3-yl]-3-pyridinyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[2-(5-methylpyrazol-1-yl)ethyl]-4-pyrazol-1-yl-3-[2-[6-[2-[2-(2-pyridin-3-ylethynyl)-4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyrazol-3-yl]-3-pyridinyl]ethynyl]benzamide
PubChem CID123844786
Molecular FormulaC46H35N11O2
Molecular Weight773.86 g/mol
Exact Mass773.30
IUPAC NameN-[2-(5-methylpyrazol-1-yl)ethyl]-4-pyrazol-1-yl-3-[2-[6-[2-[2-(2-pyridin-3-ylethynyl)-4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyrazol-3-yl]-3-pyridinyl]ethynyl]benzamide
SMILESCc1ccnn1CCNC(=O)c1ccc(-n2cccn2)c(C#Cc2ccc(-c3ccnn3-c3ccc(C(=O)NCc4cccnc4)cc3C#Cc3cccnc3)nc2)c1
InChIInChI=1S/C46H35N11O2/c1-33-17-22-53-55(33)26-24-49-45(58)39-12-15-42(56-25-4-21-52-56)37(27-39)10-8-35-9-14-41(50-31-35)44-18-23-54-57(44)43-16-13-40(46(59)51-32-36-6-3-20-48-30-36)28-38(43)11-7-34-5-2-19-47-29-34/h2-6,9,12-23,25,27-31H,24,26,32H2,1H3,(H,49,58)(H,51,59)
InChIKeyPVUSCHCDTBCXSO-UHFFFAOYSA-N
XLogP5.57
TPSA150.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.86
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[2-(5-methylpyrazol-1-yl)ethyl]-4-pyrazol-1-yl-3-[2-[6-[2-[2-(2-pyridin-3-ylethynyl)-4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyrazol-3-yl]-3-pyridinyl]ethynyl]benzamide with MolForge

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Related Compounds

Galunisertib
CID 10090485
Dihydropyrrolopyrazole, 9
CID 10203646
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
N-(5-(2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl)-2-methylpyridin-3-yl)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo(1,5-a)pyridine-3-carboxamide
CID 71283628
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-((4-(6-Methylpyridin-2-yl)-3-(quinolin-6-yl)-1H-pyrazol-1-yl)methyl)benzamide
CID 46907179
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CID 53324193
N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-5-methyl-2-(triazol-2-yl)benzamide
CID 57389883
2-[4-(1H-pyrazol-1-yl)benzoyl]-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 16192095
3-[[2-[3-(6-Methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]acetyl]amino]benzamide
CID 54586383
4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxamide
CID 155568740

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methylpyrazol-1-yl)ethyl]-4-pyrazol-1-yl-3-[2-[6-[2-[2-(2-pyridin-3-ylethynyl)-4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyrazol-3-yl]-3-pyridinyl]ethynyl]benzamide?
The IUPAC name of N-[2-(5-methylpyrazol-1-yl)ethyl]-4-pyrazol-1-yl-3-[2-[6-[2-[2-(2-pyridin-3-ylethynyl)-4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyrazol-3-yl]-3-pyridinyl]ethynyl]benzamide (CID 123844786) is N-[2-(5-methylpyrazol-1-yl)ethyl]-4-pyrazol-1-yl-3-[2-[6-[2-[2-(2-pyridin-3-ylethynyl)-4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyrazol-3-yl]-3-pyridinyl]ethynyl]benzamide.
What is the SMILES notation for N-[2-(5-methylpyrazol-1-yl)ethyl]-4-pyrazol-1-yl-3-[2-[6-[2-[2-(2-pyridin-3-ylethynyl)-4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyrazol-3-yl]-3-pyridinyl]ethynyl]benzamide?
The canonical SMILES for N-[2-(5-methylpyrazol-1-yl)ethyl]-4-pyrazol-1-yl-3-[2-[6-[2-[2-(2-pyridin-3-ylethynyl)-4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyrazol-3-yl]-3-pyridinyl]ethynyl]benzamide is Cc1ccnn1CCNC(=O)c1ccc(-n2cccn2)c(C#Cc2ccc(-c3ccnn3-c3ccc(C(=O)NCc4cccnc4)cc3C#Cc3cccnc3)nc2)c1.
What is the InChIKey of N-[2-(5-methylpyrazol-1-yl)ethyl]-4-pyrazol-1-yl-3-[2-[6-[2-[2-(2-pyridin-3-ylethynyl)-4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyrazol-3-yl]-3-pyridinyl]ethynyl]benzamide?
The InChIKey is PVUSCHCDTBCXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35N11O2/c1-33-17-22-53-55(33)26-24-49-45(58)39-12-15-42(56-25-4-21-52-56)37(27-39)10-8-35-9-14-41(50-31-35)44-18-23-54-57(44)43-16-13-40(46(59)51-32-36-6-3-20-48-30-36)28-38(43)11-7-34-5-2-19-47-29-34/h2-6,9,12-23,25,27-31H,24,26,32H2,1H3,(H,49,58)(H,51,59).
What are the key properties of N-[2-(5-methylpyrazol-1-yl)ethyl]-4-pyrazol-1-yl-3-[2-[6-[2-[2-(2-pyridin-3-ylethynyl)-4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyrazol-3-yl]-3-pyridinyl]ethynyl]benzamide?
N-[2-(5-methylpyrazol-1-yl)ethyl]-4-pyrazol-1-yl-3-[2-[6-[2-[2-(2-pyridin-3-ylethynyl)-4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyrazol-3-yl]-3-pyridinyl]ethynyl]benzamide has a molecular weight of 773.86 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methylpyrazol-1-yl)ethyl]-4-pyrazol-1-yl-3-[2-[6-[2-[2-(2-pyridin-3-ylethynyl)-4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyrazol-3-yl]-3-pyridinyl]ethynyl]benzamide is sourced from PubChem (CID 123844786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).