3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[(6-chloro-3-pyridinyl)methyl]-4-methylbenzamide

C25H21ClN6O — CID 169178434

IUPAC3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[(6-chloro-3-pyridinyl)methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2ccc(Cl)nc2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIInChI=1S/C25H21ClN6O/c1-16-3-5-20(25(33)30-12-17-4-8-23(26)28-11-17)9-18(16)6-7-19-10-21(13-29-24(19)27)22-14-31-32(2)15-22/h3-5,8-11,13-15H,12H2,1-2H3,(H2,27,29)(H,30,33)
InChIKeyJFMILYKYBUJKRF-UHFFFAOYSA-N
MW456.94 g/mol
LogP3.75
Rot. Bonds4

About 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[(6-chloro-3-pyridinyl)methyl]-4-methylbenzamide

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[(6-chloro-3-pyridinyl)methyl]-4-methylbenzamide (PubChem CID 169178434) has the molecular formula C25H21ClN6O and a molecular weight of 456.94 g/mol. Its IUPAC name is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[(6-chloro-3-pyridinyl)methyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[(6-chloro-3-pyridinyl)methyl]-4-methylbenzamide
PubChem CID169178434
Molecular FormulaC25H21ClN6O
Molecular Weight456.94 g/mol
Exact Mass456.15
IUPAC Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[(6-chloro-3-pyridinyl)methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2ccc(Cl)nc2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIInChI=1S/C25H21ClN6O/c1-16-3-5-20(25(33)30-12-17-4-8-23(26)28-11-17)9-18(16)6-7-19-10-21(13-29-24(19)27)22-14-31-32(2)15-22/h3-5,8-11,13-15H,12H2,1-2H3,(H2,27,29)(H,30,33)
InChIKeyJFMILYKYBUJKRF-UHFFFAOYSA-N
XLogP3.75
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.94
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-amino-5-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-N-[(6-fluoro-3-pyridinyl)methyl]-4-methylbenzamide
CID 169178354
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-pyridin-3-ylbenzamide
CID 175216460
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(4-methoxyphenyl)-4-methylbenzamide
CID 155522641
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-benzyl-5-fluorobenzamide
CID 169178373
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-5-fluoro-N-(thiophen-3-ylmethyl)benzamide
CID 169178399
N-(4-chlorophenyl)-3-[2-[2-(ethylamino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylbenzamide
CID 175369893
methyl 4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methylcarbamoyl]benzoate
CID 121022509
N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-4-propylbenzamide
CID 119105294
3-cyano-N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzamide
CID 119105290
3-fluoro-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzamide
CID 121196339
N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-3-methylsulfanylbenzamide
CID 121022535
3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 156555723

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[(6-chloro-3-pyridinyl)methyl]-4-methylbenzamide?
The IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[(6-chloro-3-pyridinyl)methyl]-4-methylbenzamide (CID 169178434) is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[(6-chloro-3-pyridinyl)methyl]-4-methylbenzamide.
What is the SMILES notation for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[(6-chloro-3-pyridinyl)methyl]-4-methylbenzamide?
The canonical SMILES for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[(6-chloro-3-pyridinyl)methyl]-4-methylbenzamide is Cc1ccc(C(=O)NCc2ccc(Cl)nc2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N.
What is the InChIKey of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[(6-chloro-3-pyridinyl)methyl]-4-methylbenzamide?
The InChIKey is JFMILYKYBUJKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O/c1-16-3-5-20(25(33)30-12-17-4-8-23(26)28-11-17)9-18(16)6-7-19-10-21(13-29-24(19)27)22-14-31-32(2)15-22/h3-5,8-11,13-15H,12H2,1-2H3,(H2,27,29)(H,30,33).
What are the key properties of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[(6-chloro-3-pyridinyl)methyl]-4-methylbenzamide?
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[(6-chloro-3-pyridinyl)methyl]-4-methylbenzamide has a molecular weight of 456.94 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[(6-chloro-3-pyridinyl)methyl]-4-methylbenzamide is sourced from PubChem (CID 169178434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).