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

C48H38F2N10O2 — CID 123797207

IUPAC3-[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
SMILESO=C(NCCCc1cn[nH]c1)c1ccc(-n2cccn2)c(C#Cc2cccc(-c3ccnn3-c3ccc(C(=O)NCCCn4ccnc4)cc3C#Cc3cccc(F)c3)c2F)c1
InChIInChI=1S/C48H38F2N10O2/c49-41-9-1-6-34(28-41)11-12-38-30-40(48(62)53-21-4-25-58-27-24-51-33-58)16-18-44(38)60-45(19-23-57-60)42-10-2-8-36(46(42)50)13-14-37-29-39(15-17-43(37)59-26-5-22-56-59)47(61)52-20-3-7-35-31-54-55-32-35/h1-2,5-6,8-10,15-19,22-24,26-33H,3-4,7,20-21,25H2,(H,52,61)(H,53,62)(H,54,55)
InChIKeyZAHYCVIEDFPKSQ-UHFFFAOYSA-N
MW824.90 g/mol
LogP6.91
Rot. Bonds13

About 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

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 (PubChem CID 123797207) has the molecular formula C48H38F2N10O2 and a molecular weight of 824.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID123797207
Molecular FormulaC48H38F2N10O2
Molecular Weight824.90 g/mol
Exact Mass824.31
IUPAC Name3-[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
SMILESO=C(NCCCc1cn[nH]c1)c1ccc(-n2cccn2)c(C#Cc2cccc(-c3ccnn3-c3ccc(C(=O)NCCCn4ccnc4)cc3C#Cc3cccc(F)c3)c2F)c1
InChIInChI=1S/C48H38F2N10O2/c49-41-9-1-6-34(28-41)11-12-38-30-40(48(62)53-21-4-25-58-27-24-51-33-58)16-18-44(38)60-45(19-23-57-60)42-10-2-8-36(46(42)50)13-14-37-29-39(15-17-43(37)59-26-5-22-56-59)47(61)52-20-3-7-35-31-54-55-32-35/h1-2,5-6,8-10,15-19,22-24,26-33H,3-4,7,20-21,25H2,(H,52,61)(H,53,62)(H,54,55)
InChIKeyZAHYCVIEDFPKSQ-UHFFFAOYSA-N
XLogP6.91
TPSA140.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.90
LogP ≤ 56.91
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'}

Analyze 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 with MolForge

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Related Compounds

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3-Ethyl-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)indazol-1-yl]benzamide
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1-(2-((2S,4R)-2-(6-(1H-pyrazol-4-yl)pyridin-2-ylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-5-(pyrimidin-2-ylethynyl)-1H-indazole-3-carboxamide
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US11111247, Example 81
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CID 76527361
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCCCc1cn[nH]c1)c1ccc(-n2cccn2)c(C#Cc2cccc(-c3ccnn3-c3ccc(C(=O)NCCCn4ccnc4)cc3C#Cc3cccc(F)c3)c2F)c1.
What is the InChIKey of 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?
The InChIKey is ZAHYCVIEDFPKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38F2N10O2/c49-41-9-1-6-34(28-41)11-12-38-30-40(48(62)53-21-4-25-58-27-24-51-33-58)16-18-44(38)60-45(19-23-57-60)42-10-2-8-36(46(42)50)13-14-37-29-39(15-17-43(37)59-26-5-22-56-59)47(61)52-20-3-7-35-31-54-55-32-35/h1-2,5-6,8-10,15-19,22-24,26-33H,3-4,7,20-21,25H2,(H,52,61)(H,53,62)(H,54,55).
What are the key properties of 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?
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 has a molecular weight of 824.90 g/mol, XLogP of 6.91, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123797207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).