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

C27H29N5O — CID 175625191

IUPAC3-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
SMILESCc1ccc(CCNCC(C(=O)Nc2ccc(-c3cnn(C)c3)cn2)c2ccccc2)cc1
InChIInChI=1S/C27H29N5O/c1-20-8-10-21(11-9-20)14-15-28-18-25(22-6-4-3-5-7-22)27(33)31-26-13-12-23(16-29-26)24-17-30-32(2)19-24/h3-13,16-17,19,25,28H,14-15,18H2,1-2H3,(H,29,31,33)
InChIKeyDVXNJKBVCQDWAZ-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.35
Rot. Bonds9

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

3-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide (PubChem CID 175625191) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
PubChem CID175625191
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name3-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
SMILESCc1ccc(CCNCC(C(=O)Nc2ccc(-c3cnn(C)c3)cn2)c2ccccc2)cc1
InChIInChI=1S/C27H29N5O/c1-20-8-10-21(11-9-20)14-15-28-18-25(22-6-4-3-5-7-22)27(33)31-26-13-12-23(16-29-26)24-17-30-32(2)19-24/h3-13,16-17,19,25,28H,14-15,18H2,1-2H3,(H,29,31,33)
InChIKeyDVXNJKBVCQDWAZ-UHFFFAOYSA-N
XLogP4.35
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426172
3-[2-(4-cyanopyrazol-1-yl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426075
N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-[2-(6-methyl-3-pyridinyl)ethylamino]-2-phenylacetamide
CID 139425941
3-[2-(4-cyanophenyl)ethylamino]-N-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]-2-phenylpropanamide
CID 175624730
N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenyl-3-[[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]amino]propanamide
CID 175626041
(2S)-2-[2-(3-fluoro-4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide
CID 159385072
(2R)-2-[[(2S)-2-(4-methylphenyl)propyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide
CID 157190906
3-[[(2R)-2-(4-cyanophenyl)-3,3,3-trifluoropropyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426148
(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
CID 157442942
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
(2S)-2-[2-(2,4-dimethylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide
CID 158261555

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide?
The IUPAC name of 3-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide (CID 175625191) is 3-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide.
What is the SMILES notation for 3-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide?
The canonical SMILES for 3-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide is Cc1ccc(CCNCC(C(=O)Nc2ccc(-c3cnn(C)c3)cn2)c2ccccc2)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide?
The InChIKey is DVXNJKBVCQDWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-20-8-10-21(11-9-20)14-15-28-18-25(22-6-4-3-5-7-22)27(33)31-26-13-12-23(16-29-26)24-17-30-32(2)19-24/h3-13,16-17,19,25,28H,14-15,18H2,1-2H3,(H,29,31,33).
What are the key properties of 3-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide?
3-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide has a molecular weight of 439.56 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide is sourced from PubChem (CID 175625191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).