N-(3-imidazol-1-ylpropyl)-3-[2-[3-methyl-4-[2-[2-[2-(3-methylphenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]phenyl]ethynyl]-4-pyrazol-1-ylbenzamide

C50H44N10O2 — CID 123684867

IUPACN-(3-imidazol-1-ylpropyl)-3-[2-[3-methyl-4-[2-[2-[2-(3-methylphenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]phenyl]ethynyl]-4-pyrazol-1-ylbenzamide
SMILESCc1cccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2nccc2-c2ccc(C#Cc3cc(C(=O)NCCCn4ccnc4)ccc3-n3cccn3)cc2C)c1
InChIInChI=1S/C50H44N10O2/c1-36-7-3-8-38(29-36)10-14-42-32-44(49(61)52-21-4-9-40-33-54-55-34-40)16-19-47(42)60-48(20-24-57-60)45-17-12-39(30-37(45)2)11-13-41-31-43(15-18-46(41)59-27-6-23-56-59)50(62)53-22-5-26-58-28-25-51-35-58/h3,6-8,12,15-20,23-25,27-35H,4-5,9,21-22,26H2,1-2H3,(H,52,61)(H,53,62)(H,54,55)
InChIKeyGLOHXBLSBBJWGH-UHFFFAOYSA-N
MW816.97 g/mol
LogP7.24
Rot. Bonds13

About N-(3-imidazol-1-ylpropyl)-3-[2-[3-methyl-4-[2-[2-[2-(3-methylphenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]phenyl]ethynyl]-4-pyrazol-1-ylbenzamide

N-(3-imidazol-1-ylpropyl)-3-[2-[3-methyl-4-[2-[2-[2-(3-methylphenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]phenyl]ethynyl]-4-pyrazol-1-ylbenzamide (PubChem CID 123684867) has the molecular formula C50H44N10O2 and a molecular weight of 816.97 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-3-[2-[3-methyl-4-[2-[2-[2-(3-methylphenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]phenyl]ethynyl]-4-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-3-[2-[3-methyl-4-[2-[2-[2-(3-methylphenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]phenyl]ethynyl]-4-pyrazol-1-ylbenzamide
PubChem CID123684867
Molecular FormulaC50H44N10O2
Molecular Weight816.97 g/mol
Exact Mass816.36
IUPAC NameN-(3-imidazol-1-ylpropyl)-3-[2-[3-methyl-4-[2-[2-[2-(3-methylphenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]phenyl]ethynyl]-4-pyrazol-1-ylbenzamide
SMILESCc1cccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2nccc2-c2ccc(C#Cc3cc(C(=O)NCCCn4ccnc4)ccc3-n3cccn3)cc2C)c1
InChIInChI=1S/C50H44N10O2/c1-36-7-3-8-38(29-36)10-14-42-32-44(49(61)52-21-4-9-40-33-54-55-34-40)16-19-47(42)60-48(20-24-57-60)45-17-12-39(30-37(45)2)11-13-41-31-43(15-18-46(41)59-27-6-23-56-59)50(62)53-22-5-26-58-28-25-51-35-58/h3,6-8,12,15-20,23-25,27-35H,4-5,9,21-22,26H2,1-2H3,(H,52,61)(H,53,62)(H,54,55)
InChIKeyGLOHXBLSBBJWGH-UHFFFAOYSA-N
XLogP7.24
TPSA140.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.97
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-N-{1-[4-({[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino}carbonyl)phenyl]-1H-pyrazol-4-yl}benzamide
CID 42359493
N-[(3-methylimidazol-4-yl)methyl]-2-(4-phenyl-1H-pyrazol-5-yl)-1H-indole-6-carboxamide
CID 136016385
2-(5-benzyl-1H-pyrazol-3-yl)-N-[(3-methylimidazol-4-yl)methyl]-1H-indole-6-carboxamide
CID 136016409
2-(1H-indazol-3-yl)-N-((1-methyl-1H-imidazol-5-yl)methyl)-1H-indole-6-carboxamide
CID 136141549
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[6-[(4-pyridin-2-ylphenyl)methylamino]-1H-benzimidazol-2-yl]-1H-indazole-5-carboxamide
CID 136176136
3-imidazo[1,2-a]pyridin-6-yl-N-[3-(1,2,4-triazol-1-ylmethyl)cyclohexyl]-1H-indazole-5-carboxamide
CID 57411846
3-imidazo[1,2-a]pyridin-6-yl-N-[3-(pyrazol-1-ylmethyl)cyclohexyl]-1H-indazole-5-carboxamide
CID 67983959
N-[(3-methylimidazol-4-yl)methyl]-2-(3-phenyl-1H-pyrazol-5-yl)-1H-indole-6-carboxamide
CID 136016401
N-(2-imidazol-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide
CID 171364989
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-(1-methyl-3-phenylindol-6-yl)benzamide
CID 172221520
[3-(4Fluorophenyl)(1H-indazol-5-YL)]-N-[2-(1-methylimidazol-5-YL)ethyl]carboxamide
CID 20789049
N-[3-(benzimidazol-1-ylmethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 76527361

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-3-[2-[3-methyl-4-[2-[2-[2-(3-methylphenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]phenyl]ethynyl]-4-pyrazol-1-ylbenzamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-3-[2-[3-methyl-4-[2-[2-[2-(3-methylphenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]phenyl]ethynyl]-4-pyrazol-1-ylbenzamide (CID 123684867) is N-(3-imidazol-1-ylpropyl)-3-[2-[3-methyl-4-[2-[2-[2-(3-methylphenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]phenyl]ethynyl]-4-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-3-[2-[3-methyl-4-[2-[2-[2-(3-methylphenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]phenyl]ethynyl]-4-pyrazol-1-ylbenzamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-3-[2-[3-methyl-4-[2-[2-[2-(3-methylphenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]phenyl]ethynyl]-4-pyrazol-1-ylbenzamide is Cc1cccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2nccc2-c2ccc(C#Cc3cc(C(=O)NCCCn4ccnc4)ccc3-n3cccn3)cc2C)c1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-3-[2-[3-methyl-4-[2-[2-[2-(3-methylphenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]phenyl]ethynyl]-4-pyrazol-1-ylbenzamide?
The InChIKey is GLOHXBLSBBJWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44N10O2/c1-36-7-3-8-38(29-36)10-14-42-32-44(49(61)52-21-4-9-40-33-54-55-34-40)16-19-47(42)60-48(20-24-57-60)45-17-12-39(30-37(45)2)11-13-41-31-43(15-18-46(41)59-27-6-23-56-59)50(62)53-22-5-26-58-28-25-51-35-58/h3,6-8,12,15-20,23-25,27-35H,4-5,9,21-22,26H2,1-2H3,(H,52,61)(H,53,62)(H,54,55).
What are the key properties of N-(3-imidazol-1-ylpropyl)-3-[2-[3-methyl-4-[2-[2-[2-(3-methylphenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]phenyl]ethynyl]-4-pyrazol-1-ylbenzamide?
N-(3-imidazol-1-ylpropyl)-3-[2-[3-methyl-4-[2-[2-[2-(3-methylphenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]phenyl]ethynyl]-4-pyrazol-1-ylbenzamide has a molecular weight of 816.97 g/mol, XLogP of 7.24, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-3-[2-[3-methyl-4-[2-[2-[2-(3-methylphenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]phenyl]ethynyl]-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 123684867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).