3-[2-[5-[2-[2-[2-(3-cyanophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

C48H38N12O2 — CID 123406685

IUPAC3-[2-[5-[2-[2-[2-(3-cyanophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESN#Cc1cccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2nccc2-c2ccc(C#Cc3cc(C(=O)NCCCc4cn[nH]c4)ccc3-n3cccn3)nc2)c1
InChIInChI=1S/C48H38N12O2/c49-28-35-6-1-5-34(25-35)9-10-39-27-41(48(62)51-21-3-8-37-31-55-56-32-37)14-18-45(39)60-46(19-23-58-60)42-12-16-43(52-33-42)15-11-38-26-40(13-17-44(38)59-24-4-22-57-59)47(61)50-20-2-7-36-29-53-54-30-36/h1,4-6,12-14,16-19,22-27,29-33H,2-3,7-8,20-21H2,(H,50,61)(H,51,62)(H,53,54)(H,55,56)
InChIKeyOTCKTJOOAXPDPQ-UHFFFAOYSA-N
MW814.91 g/mol
LogP5.96
Rot. Bonds13

About 3-[2-[5-[2-[2-[2-(3-cyanophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

3-[2-[5-[2-[2-[2-(3-cyanophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (PubChem CID 123406685) has the molecular formula C48H38N12O2 and a molecular weight of 814.91 g/mol. Its IUPAC name is 3-[2-[5-[2-[2-[2-(3-cyanophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.

Molecular Properties

Compound Name3-[2-[5-[2-[2-[2-(3-cyanophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
PubChem CID123406685
Molecular FormulaC48H38N12O2
Molecular Weight814.91 g/mol
Exact Mass814.32
IUPAC Name3-[2-[5-[2-[2-[2-(3-cyanophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESN#Cc1cccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2nccc2-c2ccc(C#Cc3cc(C(=O)NCCCc4cn[nH]c4)ccc3-n3cccn3)nc2)c1
InChIInChI=1S/C48H38N12O2/c49-28-35-6-1-5-34(25-35)9-10-39-27-41(48(62)51-21-3-8-37-31-55-56-32-37)14-18-45(39)60-46(19-23-58-60)42-12-16-43(52-33-42)15-11-38-26-40(13-17-44(38)59-24-4-22-57-59)47(61)50-20-2-7-36-29-53-54-30-36/h1,4-6,12-14,16-19,22-27,29-33H,2-3,7-8,20-21H2,(H,50,61)(H,51,62)(H,53,54)(H,55,56)
InChIKeyOTCKTJOOAXPDPQ-UHFFFAOYSA-N
XLogP5.96
TPSA187.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.91
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[2-[5-[2-[2-[2-(3-cyanophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide with MolForge

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Related Compounds

N-(3-phenylpropyl)-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 127047158
N-(2-phenylethyl)-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 127047160
N-benzyl-3-pyridin-4-yl-1H-indazole-5-carboxamide
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3-(2-methyl-4-pyridinyl)-N-[3-[(2-oxo-3H-indol-1-yl)methyl]cyclohexyl]-1H-indazole-5-carboxamide
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N-[3-(indazol-2-ylmethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
CID 67984642
N-[3-[(5-fluoroindazol-2-yl)methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
CID 67984966
N-(3-((1H-indazol-1-yl)methyl)cyclohexyl)-3-(2-methylpyridin-4-yl)-1H-indazole-5-carboxamide
CID 67985939
3-(2-methyl-4-pyridinyl)-N-[3-(pyrazolo[4,5-c]pyridin-1-ylmethyl)cyclohexyl]-1H-indazole-5-carboxamide
CID 86282535
N-[3-[(7-fluoroindazol-1-yl)methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
CID 86282536
N-[(2R,4S)-2-benzylpiperidin-4-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide
CID 89509235
3-[2-(5-fluoro-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 118203218
3-[2-[2-fluoro-3-[2-[2-[2-(3-fluorophenyl)ethynyl]-4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]pyrazol-3-yl]phenyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 123797207

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[2-[2-[2-(3-cyanophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The IUPAC name of 3-[2-[5-[2-[2-[2-(3-cyanophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (CID 123406685) is 3-[2-[5-[2-[2-[2-(3-cyanophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.
What is the SMILES notation for 3-[2-[5-[2-[2-[2-(3-cyanophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The canonical SMILES for 3-[2-[5-[2-[2-[2-(3-cyanophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is N#Cc1cccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2nccc2-c2ccc(C#Cc3cc(C(=O)NCCCc4cn[nH]c4)ccc3-n3cccn3)nc2)c1.
What is the InChIKey of 3-[2-[5-[2-[2-[2-(3-cyanophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The InChIKey is OTCKTJOOAXPDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N12O2/c49-28-35-6-1-5-34(25-35)9-10-39-27-41(48(62)51-21-3-8-37-31-55-56-32-37)14-18-45(39)60-46(19-23-58-60)42-12-16-43(52-33-42)15-11-38-26-40(13-17-44(38)59-24-4-22-57-59)47(61)50-20-2-7-36-29-53-54-30-36/h1,4-6,12-14,16-19,22-27,29-33H,2-3,7-8,20-21H2,(H,50,61)(H,51,62)(H,53,54)(H,55,56).
What are the key properties of 3-[2-[5-[2-[2-[2-(3-cyanophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
3-[2-[5-[2-[2-[2-(3-cyanophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide has a molecular weight of 814.91 g/mol, XLogP of 5.96, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[2-[2-[2-(3-cyanophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]pyrazol-3-yl]-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is sourced from PubChem (CID 123406685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).