3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-2-phenylpropanamide

C26H25N7O — CID 139426043

IUPAC3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-2-phenylpropanamide
SMILESCc1ncn(-c2ccc(NC(=O)C(CNCCc3ccc(C#N)cc3)c3ccccc3)nc2)n1
InChIInChI=1S/C26H25N7O/c1-19-30-18-33(32-19)23-11-12-25(29-16-23)31-26(34)24(22-5-3-2-4-6-22)17-28-14-13-20-7-9-21(15-27)10-8-20/h2-12,16,18,24,28H,13-14,17H2,1H3,(H,29,31,34)
InChIKeyWNFBOGDPDYUMLM-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.40
Rot. Bonds9

About 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-2-phenylpropanamide

3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-2-phenylpropanamide (PubChem CID 139426043) has the molecular formula C26H25N7O and a molecular weight of 451.53 g/mol. Its IUPAC name is 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-2-phenylpropanamide.

Molecular Properties

Compound Name3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-2-phenylpropanamide
PubChem CID139426043
Molecular FormulaC26H25N7O
Molecular Weight451.53 g/mol
Exact Mass451.21
IUPAC Name3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-2-phenylpropanamide
SMILESCc1ncn(-c2ccc(NC(=O)C(CNCCc3ccc(C#N)cc3)c3ccccc3)nc2)n1
InChIInChI=1S/C26H25N7O/c1-19-30-18-33(32-19)23-11-12-25(29-16-23)31-26(34)24(22-5-3-2-4-6-22)17-28-14-13-20-7-9-21(15-27)10-8-20/h2-12,16,18,24,28H,13-14,17H2,1H3,(H,29,31,34)
InChIKeyWNFBOGDPDYUMLM-UHFFFAOYSA-N
XLogP3.40
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426137
3-[2-(4-cyanophenyl)ethylamino]-N-[5-(4-methyl-5-oxo-1,4-diazepan-1-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426035
3-[2-(4-cyanophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426172
3-[2-(4-cyanophenyl)ethylamino]-N-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]-2-phenylpropanamide
CID 175624730
3-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 175625191
2-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-ethyl-2-oxoimidazolidin-1-yl)-2-pyridinyl]-2-phenylacetamide
CID 139426462
2-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylacetamide
CID 155597525
2-[2-(4-cyanophenyl)propylamino]-N-[5-(3-methylpyrazol-1-yl)-2-pyridinyl]-2-phenylacetamide
CID 139426448
3-[2-(4-cyanopyrazol-1-yl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426075
(2S)-2-[2-(4-cyanophenyl)ethylamino]-N-[5-(4-methoxy-4-methylpiperidin-1-yl)-2-pyridinyl]-2-phenylacetamide
CID 139426010
3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-(1-methyltriazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426045
3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenyl-N-[5-(1H-pyrazol-4-yl)-2-pyridinyl]propanamide
CID 139425924

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-2-phenylpropanamide?
The IUPAC name of 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-2-phenylpropanamide (CID 139426043) is 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-2-phenylpropanamide.
What is the SMILES notation for 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-2-phenylpropanamide?
The canonical SMILES for 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-2-phenylpropanamide is Cc1ncn(-c2ccc(NC(=O)C(CNCCc3ccc(C#N)cc3)c3ccccc3)nc2)n1.
What is the InChIKey of 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-2-phenylpropanamide?
The InChIKey is WNFBOGDPDYUMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O/c1-19-30-18-33(32-19)23-11-12-25(29-16-23)31-26(34)24(22-5-3-2-4-6-22)17-28-14-13-20-7-9-21(15-27)10-8-20/h2-12,16,18,24,28H,13-14,17H2,1H3,(H,29,31,34).
What are the key properties of 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-2-phenylpropanamide?
3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-2-phenylpropanamide has a molecular weight of 451.53 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-2-phenylpropanamide is sourced from PubChem (CID 139426043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).