4-(2-aminoethyl)benzonitrile;(Z)-but-2-ene;ethane;2-phenyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]acetamide

C33H39F3N6O — CID 155597419

IUPAC4-(2-aminoethyl)benzonitrile;(Z)-but-2-ene;ethane;2-phenyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]acetamide
SMILESC/C=C\C.CC.N#Cc1ccc(CCN)cc1.O=C(Cc1ccccc1)Nc1ccc(-c2cnn(CC(F)(F)F)c2)cn1
InChIInChI=1S/C18H15F3N4O.C9H10N2.C4H8.C2H6/c19-18(20,21)12-25-11-15(10-23-25)14-6-7-16(22-9-14)24-17(26)8-13-4-2-1-3-5-13;10-6-5-8-1-3-9(7-11)4-2-8;1-3-4-2;1-2/h1-7,9-11H,8,12H2,(H,22,24,26);1-4H,5-6,10H2;3-4H,1-2H3;1-2H3/b;;4-3-;
InChIKeyNWTFLBQUAVXEOZ-DVACKJPTSA-N
MW592.71 g/mol
LogP7.36
Rot. Bonds7

About 4-(2-aminoethyl)benzonitrile;(Z)-but-2-ene;ethane;2-phenyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]acetamide

4-(2-aminoethyl)benzonitrile;(Z)-but-2-ene;ethane;2-phenyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]acetamide (PubChem CID 155597419) has the molecular formula C33H39F3N6O and a molecular weight of 592.71 g/mol. Its IUPAC name is 4-(2-aminoethyl)benzonitrile;(Z)-but-2-ene;ethane;2-phenyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name4-(2-aminoethyl)benzonitrile;(Z)-but-2-ene;ethane;2-phenyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]acetamide
PubChem CID155597419
Molecular FormulaC33H39F3N6O
Molecular Weight592.71 g/mol
Exact Mass592.31
IUPAC Name4-(2-aminoethyl)benzonitrile;(Z)-but-2-ene;ethane;2-phenyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]acetamide
SMILESC/C=C\C.CC.N#Cc1ccc(CCN)cc1.O=C(Cc1ccccc1)Nc1ccc(-c2cnn(CC(F)(F)F)c2)cn1
InChIInChI=1S/C18H15F3N4O.C9H10N2.C4H8.C2H6/c19-18(20,21)12-25-11-15(10-23-25)14-6-7-16(22-9-14)24-17(26)8-13-4-2-1-3-5-13;10-6-5-8-1-3-9(7-11)4-2-8;1-3-4-2;1-2/h1-7,9-11H,8,12H2,(H,22,24,26);1-4H,5-6,10H2;3-4H,1-2H3;1-2H3/b;;4-3-;
InChIKeyNWTFLBQUAVXEOZ-DVACKJPTSA-N
XLogP7.36
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.71
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1-aminopropan-2-yl)benzonitrile;2-phenyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]acetamide
CID 155597519
N-[5-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-2-pyridinyl]-2-phenylacetamide
CID 155597466
N-[5-[1-(2-cyanopropan-2-yl)pyrazol-4-yl]-2-pyridinyl]-2-phenylacetamide
CID 139426258
N-(5-cyano-2-pyridinyl)-2-phenylacetamide
CID 62355347
2-phenyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetamide
CID 95741358
3-[2-(4-cyanophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426172
benzyl 2-[4-[4-(2-aminoethyl)phenyl]pyrazol-1-yl]acetate
CID 166637798
N-[5-(1-methyl-6-oxopyridazin-4-yl)-2-pyridinyl]-2-phenylacetamide
CID 155597474
4-(1-aminopropan-2-yl)benzonitrile;2-(5-fluoro-3-pyridinyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
CID 155597367
2-(4-methylphenyl)-N-(5-phenyl-2-pyridinyl)acetamide
CID 90935995
2-(4-cyanophenyl)-2-[2-(4-cyanophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
CID 139426165
3-[[(2R)-2-(4-cyanophenyl)-3,3,3-trifluoropropyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426148

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)benzonitrile;(Z)-but-2-ene;ethane;2-phenyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]acetamide?
The IUPAC name of 4-(2-aminoethyl)benzonitrile;(Z)-but-2-ene;ethane;2-phenyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]acetamide (CID 155597419) is 4-(2-aminoethyl)benzonitrile;(Z)-but-2-ene;ethane;2-phenyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for 4-(2-aminoethyl)benzonitrile;(Z)-but-2-ene;ethane;2-phenyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]acetamide?
The canonical SMILES for 4-(2-aminoethyl)benzonitrile;(Z)-but-2-ene;ethane;2-phenyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]acetamide is C/C=C\C.CC.N#Cc1ccc(CCN)cc1.O=C(Cc1ccccc1)Nc1ccc(-c2cnn(CC(F)(F)F)c2)cn1.
What is the InChIKey of 4-(2-aminoethyl)benzonitrile;(Z)-but-2-ene;ethane;2-phenyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]acetamide?
The InChIKey is NWTFLBQUAVXEOZ-DVACKJPTSA-N. The full InChI is InChI=1S/C18H15F3N4O.C9H10N2.C4H8.C2H6/c19-18(20,21)12-25-11-15(10-23-25)14-6-7-16(22-9-14)24-17(26)8-13-4-2-1-3-5-13;10-6-5-8-1-3-9(7-11)4-2-8;1-3-4-2;1-2/h1-7,9-11H,8,12H2,(H,22,24,26);1-4H,5-6,10H2;3-4H,1-2H3;1-2H3/b;;4-3-;.
What are the key properties of 4-(2-aminoethyl)benzonitrile;(Z)-but-2-ene;ethane;2-phenyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]acetamide?
4-(2-aminoethyl)benzonitrile;(Z)-but-2-ene;ethane;2-phenyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]acetamide has a molecular weight of 592.71 g/mol, XLogP of 7.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)benzonitrile;(Z)-but-2-ene;ethane;2-phenyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 155597419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).