4-pyrazol-1-yl-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]benzamide

C28H28N6O — CID 154986654

IUPAC4-pyrazol-1-yl-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]benzamide
SMILESO=C(NCCCC1=CCN=C1)c1ccc(-n2cccn2)c(C#Cc2cccc(N3CCCC3)n2)c1
InChIInChI=1S/C28H28N6O/c35-28(30-14-4-6-22-13-16-29-21-22)24-10-12-26(34-19-5-15-31-34)23(20-24)9-11-25-7-3-8-27(32-25)33-17-1-2-18-33/h3,5,7-8,10,12-13,15,19-21H,1-2,4,6,14,16-18H2,(H,30,35)
InChIKeyNKMNLIOLTUDYBL-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.79
Rot. Bonds7

About 4-pyrazol-1-yl-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]benzamide

4-pyrazol-1-yl-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]benzamide (PubChem CID 154986654) has the molecular formula C28H28N6O and a molecular weight of 464.57 g/mol. Its IUPAC name is 4-pyrazol-1-yl-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]benzamide.

Molecular Properties

Compound Name4-pyrazol-1-yl-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]benzamide
PubChem CID154986654
Molecular FormulaC28H28N6O
Molecular Weight464.57 g/mol
Exact Mass464.23
IUPAC Name4-pyrazol-1-yl-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]benzamide
SMILESO=C(NCCCC1=CCN=C1)c1ccc(-n2cccn2)c(C#Cc2cccc(N3CCCC3)n2)c1
InChIInChI=1S/C28H28N6O/c35-28(30-14-4-6-22-13-16-29-21-22)24-10-12-26(34-19-5-15-31-34)23(20-24)9-11-25-7-3-8-27(32-25)33-17-1-2-18-33/h3,5,7-8,10,12-13,15,19-21H,1-2,4,6,14,16-18H2,(H,30,35)
InChIKeyNKMNLIOLTUDYBL-UHFFFAOYSA-N
XLogP3.79
TPSA75.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[2-[6-(dimethylamino)-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 118203073
4-[2-[2-pyrazol-1-yl-5-[5-(2H-pyrrol-4-yl)pentanoyl]phenyl]ethynyl]benzamide
CID 161345132
3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(2H-pyrrol-4-yl)propyl]benzamide
CID 154986491
N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide
CID 46953828
4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-(2-pyridin-3-ylethynyl)benzamide
CID 118203072
4-pyrazol-1-yl-3-(2-pyridin-3-ylethynyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)benzamide
CID 46953813
3-[2-(4-methylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 118203200
N-[(5Z,7Z)-4-methylidenenona-5,7-dienyl]-3-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide
CID 154986455
3-[2-(4-fluorophenyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]-4-(1,3,3-trimethylcyclohexyl)benzamide
CID 154986653
N-(1-oxo-1-piperidin-1-ylpropan-2-yl)-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide
CID 46953834
3-(2-phenylethynyl)-4-pyrazol-1-yl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide
CID 118203132
6-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]hexanoic acid
CID 122107628

Frequently Asked Questions

What is the IUPAC name of 4-pyrazol-1-yl-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]benzamide?
The IUPAC name of 4-pyrazol-1-yl-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]benzamide (CID 154986654) is 4-pyrazol-1-yl-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]benzamide.
What is the SMILES notation for 4-pyrazol-1-yl-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]benzamide?
The canonical SMILES for 4-pyrazol-1-yl-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]benzamide is O=C(NCCCC1=CCN=C1)c1ccc(-n2cccn2)c(C#Cc2cccc(N3CCCC3)n2)c1.
What is the InChIKey of 4-pyrazol-1-yl-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]benzamide?
The InChIKey is NKMNLIOLTUDYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O/c35-28(30-14-4-6-22-13-16-29-21-22)24-10-12-26(34-19-5-15-31-34)23(20-24)9-11-25-7-3-8-27(32-25)33-17-1-2-18-33/h3,5,7-8,10,12-13,15,19-21H,1-2,4,6,14,16-18H2,(H,30,35).
What are the key properties of 4-pyrazol-1-yl-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]benzamide?
4-pyrazol-1-yl-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]benzamide has a molecular weight of 464.57 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrazol-1-yl-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]benzamide is sourced from PubChem (CID 154986654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).