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

C27H26N6O — CID 139426172

IUPAC3-[2-(4-cyanophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
SMILESCn1cc(-c2ccc(NC(=O)C(CNCCc3ccc(C#N)cc3)c3ccccc3)nc2)cn1
InChIInChI=1S/C27H26N6O/c1-33-19-24(17-31-33)23-11-12-26(30-16-23)32-27(34)25(22-5-3-2-4-6-22)18-29-14-13-20-7-9-21(15-28)10-8-20/h2-12,16-17,19,25,29H,13-14,18H2,1H3,(H,30,32,34)
InChIKeyBMLCTPPCXRBUPA-UHFFFAOYSA-N
MW450.55 g/mol
LogP3.91
Rot. Bonds9

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

3-[2-(4-cyanophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide (PubChem CID 139426172) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide.

Molecular Properties

Compound Name3-[2-(4-cyanophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
PubChem CID139426172
Molecular FormulaC27H26N6O
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC Name3-[2-(4-cyanophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
SMILESCn1cc(-c2ccc(NC(=O)C(CNCCc3ccc(C#N)cc3)c3ccccc3)nc2)cn1
InChIInChI=1S/C27H26N6O/c1-33-19-24(17-31-33)23-11-12-26(30-16-23)32-27(34)25(22-5-3-2-4-6-22)18-29-14-13-20-7-9-21(15-28)10-8-20/h2-12,16-17,19,25,29H,13-14,18H2,1H3,(H,30,32,34)
InChIKeyBMLCTPPCXRBUPA-UHFFFAOYSA-N
XLogP3.91
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 175625191
3-[2-(4-cyanopyrazol-1-yl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426075
3-[2-(4-cyanophenyl)ethylamino]-N-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]-2-phenylpropanamide
CID 175624730
3-[[(2R)-2-(4-cyanophenyl)-3,3,3-trifluoropropyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426148
2-(4-cyanophenyl)-2-[2-(4-cyanophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
CID 139426165
2-[2-(4-cyanophenyl)ethylamino]-2-(4-methylphenyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
CID 155597287
(2S)-2-(4-cyanophenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
CID 160974493
5-(4-cyanophenyl)-2-(3-methylphenyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]pentanamide
CID 158240916
3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426043
3-[2-(4-cyanophenyl)ethylamino]-N-[5-(4-methyl-5-oxo-1,4-diazepan-1-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426035
2-[2-(4-cyanophenyl)ethylamino]-2-(3-hexylphenyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
CID 139426164
3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylpropanamide
CID 139426138

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide?
The IUPAC name of 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide (CID 139426172) is 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide.
What is the SMILES notation for 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide?
The canonical SMILES for 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide is Cn1cc(-c2ccc(NC(=O)C(CNCCc3ccc(C#N)cc3)c3ccccc3)nc2)cn1.
What is the InChIKey of 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide?
The InChIKey is BMLCTPPCXRBUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O/c1-33-19-24(17-31-33)23-11-12-26(30-16-23)32-27(34)25(22-5-3-2-4-6-22)18-29-14-13-20-7-9-21(15-28)10-8-20/h2-12,16-17,19,25,29H,13-14,18H2,1H3,(H,30,32,34).
What are the key properties of 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide?
3-[2-(4-cyanophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide has a molecular weight of 450.55 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyanophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide is sourced from PubChem (CID 139426172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).