3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylpropanamide

C29H29N5O — CID 139426138

IUPAC3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylpropanamide
SMILESC[C@H](CNCC(C(=O)Nc1ccc(-c2cnn(C)c2)cc1)c1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C29H29N5O/c1-21(23-10-8-22(16-30)9-11-23)17-31-19-28(25-6-4-3-5-7-25)29(35)33-27-14-12-24(13-15-27)26-18-32-34(2)20-26/h3-15,18,20-21,28,31H,17,19H2,1-2H3,(H,33,35)/t21-,28?/m1/s1
InChIKeyWOCBTEHEXWRZCQ-IHKRANBOSA-N
MW463.59 g/mol
LogP5.07
Rot. Bonds9

About 3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylpropanamide

3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylpropanamide (PubChem CID 139426138) has the molecular formula C29H29N5O and a molecular weight of 463.59 g/mol. Its IUPAC name is 3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylpropanamide.

Molecular Properties

Compound Name3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylpropanamide
PubChem CID139426138
Molecular FormulaC29H29N5O
Molecular Weight463.59 g/mol
Exact Mass463.24
IUPAC Name3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylpropanamide
SMILESC[C@H](CNCC(C(=O)Nc1ccc(-c2cnn(C)c2)cc1)c1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C29H29N5O/c1-21(23-10-8-22(16-30)9-11-23)17-31-19-28(25-6-4-3-5-7-25)29(35)33-27-14-12-24(13-15-27)26-18-32-34(2)20-26/h3-15,18,20-21,28,31H,17,19H2,1-2H3,(H,33,35)/t21-,28?/m1/s1
InChIKeyWOCBTEHEXWRZCQ-IHKRANBOSA-N
XLogP5.07
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(2R)-2-(4-cyanophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylpropanamide
CID 139426223
3-[[(2R)-2-(4-cyanophenyl)-3,3,3-trifluoropropyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426148
3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-(1-methyltriazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426045
3-[2-(4-cyanophenyl)ethylamino]-N-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]-2-phenylpropanamide
CID 175624730
3-[2-(4-cyanophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426172
N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenyl-3-[[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]amino]propanamide
CID 175626041
2-[[(2S)-2-(4-chlorophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide
CID 175631857
2-bromo-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide
CID 139416919
3-[2-(4-cyanopyrazol-1-yl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426075
3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenyl-N-[5-(1H-pyrazol-4-yl)-2-pyridinyl]propanamide
CID 139425924
N-(4-cyanophenyl)-2-phenylbutanamide
CID 4632444
(2S)-2-[2-(4-cyanophenyl)ethylamino]-N-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-phenylacetamide
CID 139426243

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylpropanamide?
The IUPAC name of 3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylpropanamide (CID 139426138) is 3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylpropanamide.
What is the SMILES notation for 3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylpropanamide?
The canonical SMILES for 3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylpropanamide is C[C@H](CNCC(C(=O)Nc1ccc(-c2cnn(C)c2)cc1)c1ccccc1)c1ccc(C#N)cc1.
What is the InChIKey of 3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylpropanamide?
The InChIKey is WOCBTEHEXWRZCQ-IHKRANBOSA-N. The full InChI is InChI=1S/C29H29N5O/c1-21(23-10-8-22(16-30)9-11-23)17-31-19-28(25-6-4-3-5-7-25)29(35)33-27-14-12-24(13-15-27)26-18-32-34(2)20-26/h3-15,18,20-21,28,31H,17,19H2,1-2H3,(H,33,35)/t21-,28?/m1/s1.
What are the key properties of 3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylpropanamide?
3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylpropanamide has a molecular weight of 463.59 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylpropanamide is sourced from PubChem (CID 139426138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).