N-[3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-chlorobenzamide

C25H20ClN5O — CID 155521051

IUPACN-[3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-chlorobenzamide
SMILESCc1ccc(NC(=O)c2ccc(Cl)cc2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIInChI=1S/C25H20ClN5O/c1-16-3-10-23(30-25(32)17-6-8-22(26)9-7-17)12-18(16)4-5-19-11-20(13-28-24(19)27)21-14-29-31(2)15-21/h3,6-15H,1-2H3,(H2,27,28)(H,30,32)
InChIKeyKMLDXIQOXBFVGN-UHFFFAOYSA-N
MW441.92 g/mol
LogP4.68
Rot. Bonds3

About N-[3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-chlorobenzamide

N-[3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-chlorobenzamide (PubChem CID 155521051) has the molecular formula C25H20ClN5O and a molecular weight of 441.92 g/mol. Its IUPAC name is N-[3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-chlorobenzamide
PubChem CID155521051
Molecular FormulaC25H20ClN5O
Molecular Weight441.92 g/mol
Exact Mass441.14
IUPAC NameN-[3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-chlorobenzamide
SMILESCc1ccc(NC(=O)c2ccc(Cl)cc2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIInChI=1S/C25H20ClN5O/c1-16-3-10-23(30-25(32)17-6-8-22(26)9-7-17)12-18(16)4-5-19-11-20(13-28-24(19)27)21-14-29-31(2)15-21/h3,6-15H,1-2H3,(H2,27,28)(H,30,32)
InChIKeyKMLDXIQOXBFVGN-UHFFFAOYSA-N
XLogP4.68
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-chlorobenzamide?
The IUPAC name of N-[3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-chlorobenzamide (CID 155521051) is N-[3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-chlorobenzamide.
What is the SMILES notation for N-[3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-chlorobenzamide?
The canonical SMILES for N-[3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-chlorobenzamide is Cc1ccc(NC(=O)c2ccc(Cl)cc2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N.
What is the InChIKey of N-[3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-chlorobenzamide?
The InChIKey is KMLDXIQOXBFVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O/c1-16-3-10-23(30-25(32)17-6-8-22(26)9-7-17)12-18(16)4-5-19-11-20(13-28-24(19)27)21-14-29-31(2)15-21/h3,6-15H,1-2H3,(H2,27,28)(H,30,32).
What are the key properties of N-[3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-chlorobenzamide?
N-[3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-chlorobenzamide has a molecular weight of 441.92 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-chlorobenzamide is sourced from PubChem (CID 155521051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).