3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenyl-N-[5-(1H-pyrazol-4-yl)-2-pyridinyl]propanamide

C27H26N6O — CID 139425924

IUPAC3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenyl-N-[5-(1H-pyrazol-4-yl)-2-pyridinyl]propanamide
SMILESC[C@H](CNCC(C(=O)Nc1ccc(-c2cn[nH]c2)cn1)c1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C27H26N6O/c1-19(21-9-7-20(13-28)8-10-21)14-29-18-25(22-5-3-2-4-6-22)27(34)33-26-12-11-23(15-30-26)24-16-31-32-17-24/h2-12,15-17,19,25,29H,14,18H2,1H3,(H,31,32)(H,30,33,34)/t19-,25?/m1/s1
InChIKeyLDGCLXDICCBICM-OEPVSBQMSA-N
MW450.55 g/mol
LogP4.46
Rot. Bonds9

About 3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenyl-N-[5-(1H-pyrazol-4-yl)-2-pyridinyl]propanamide

3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenyl-N-[5-(1H-pyrazol-4-yl)-2-pyridinyl]propanamide (PubChem CID 139425924) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is 3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenyl-N-[5-(1H-pyrazol-4-yl)-2-pyridinyl]propanamide.

Molecular Properties

Compound Name3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenyl-N-[5-(1H-pyrazol-4-yl)-2-pyridinyl]propanamide
PubChem CID139425924
Molecular FormulaC27H26N6O
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC Name3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenyl-N-[5-(1H-pyrazol-4-yl)-2-pyridinyl]propanamide
SMILESC[C@H](CNCC(C(=O)Nc1ccc(-c2cn[nH]c2)cn1)c1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C27H26N6O/c1-19(21-9-7-20(13-28)8-10-21)14-29-18-25(22-5-3-2-4-6-22)27(34)33-26-12-11-23(15-30-26)24-16-31-32-17-24/h2-12,15-17,19,25,29H,14,18H2,1H3,(H,31,32)(H,30,33,34)/t19-,25?/m1/s1
InChIKeyLDGCLXDICCBICM-OEPVSBQMSA-N
XLogP4.46
TPSA106.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-(1-methyltriazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426045
3-[[(2R)-2-(4-cyanophenyl)-3,3,3-trifluoropropyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426148
(2R)-2-[[(2R)-2-(4-cyanophenyl)propyl]amino]-N-[5-(6-methylpyridazin-3-yl)-2-pyridinyl]-2-phenylacetamide
CID 164515065
3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylpropanamide
CID 139426138
3-[[(2R)-2-(4-cyanophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylpropanamide
CID 139426223
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
3-[2-(4-cyanopyrazol-1-yl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426075
N-[5-(azetidin-3-yloxy)-2-pyridinyl]-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenylacetamide
CID 164756425
(2R)-N-[5-(4-ethyl-3-oxopiperazin-1-yl)-2-pyridinyl]-2-[[(2R)-2-(4-methylphenyl)propyl]amino]-2-phenylacetamide;(2R)-N-[5-(4-ethyl-3-oxopiperazin-1-yl)-2-pyridinyl]-2-[[(2S)-2-(4-methylphenyl)propyl]amino]-2-phenylacetamide;(2S)-N-[5-(4-ethyl-3-oxopiperazin-1-yl)-2-pyridinyl]-2-[[(2R)-2-(4-methylphenyl)propyl]amino]-2-phenylacetamide;(2R)-N-[5-(4-ethyl-3-oxopiperazin-1-yl)-2-pyridinyl]-2-[2-(4-methylphenyl)propylamino]-2-phenylacetamide;bis((2S)-N-[5-(4-ethyl-3-oxopiperazin-1-yl)-2-pyridinyl]-2-[2-(4-methylphenyl)propylamino]-2-phenylacetamide);(2R)-2-[2-(4-methylphenyl)propylamino]-2-phenyl-N-[5-(1H-pyrazol-4-yl)-2-pyridinyl]acetamide
CID 167689408
3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426043
2-[2-(4-cyanophenyl)propylamino]-N-[5-(3-methylpyrazol-1-yl)-2-pyridinyl]-2-phenylacetamide
CID 139426448

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenyl-N-[5-(1H-pyrazol-4-yl)-2-pyridinyl]propanamide?
The IUPAC name of 3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenyl-N-[5-(1H-pyrazol-4-yl)-2-pyridinyl]propanamide (CID 139425924) is 3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenyl-N-[5-(1H-pyrazol-4-yl)-2-pyridinyl]propanamide.
What is the SMILES notation for 3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenyl-N-[5-(1H-pyrazol-4-yl)-2-pyridinyl]propanamide?
The canonical SMILES for 3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenyl-N-[5-(1H-pyrazol-4-yl)-2-pyridinyl]propanamide is C[C@H](CNCC(C(=O)Nc1ccc(-c2cn[nH]c2)cn1)c1ccccc1)c1ccc(C#N)cc1.
What is the InChIKey of 3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenyl-N-[5-(1H-pyrazol-4-yl)-2-pyridinyl]propanamide?
The InChIKey is LDGCLXDICCBICM-OEPVSBQMSA-N. The full InChI is InChI=1S/C27H26N6O/c1-19(21-9-7-20(13-28)8-10-21)14-29-18-25(22-5-3-2-4-6-22)27(34)33-26-12-11-23(15-30-26)24-16-31-32-17-24/h2-12,15-17,19,25,29H,14,18H2,1H3,(H,31,32)(H,30,33,34)/t19-,25?/m1/s1.
What are the key properties of 3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenyl-N-[5-(1H-pyrazol-4-yl)-2-pyridinyl]propanamide?
3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenyl-N-[5-(1H-pyrazol-4-yl)-2-pyridinyl]propanamide has a molecular weight of 450.55 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenyl-N-[5-(1H-pyrazol-4-yl)-2-pyridinyl]propanamide is sourced from PubChem (CID 139425924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).