4-(1-aminopropan-2-yl)benzonitrile;2-phenyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]acetamide

C28H27F3N6O — CID 155597519

IUPAC4-(1-aminopropan-2-yl)benzonitrile;2-phenyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]acetamide
SMILESCC(CN)c1ccc(C#N)cc1.O=C(Cc1ccccc1)Nc1ccc(-c2cnn(CC(F)(F)F)c2)cn1
InChIInChI=1S/C18H15F3N4O.C10H12N2/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;1-8(6-11)10-4-2-9(7-12)3-5-10/h1-7,9-11H,8,12H2,(H,22,24,26);2-5,8H,6,11H2,1H3
InChIKeyCQYIFSXDPSDESD-UHFFFAOYSA-N
MW520.56 g/mol
LogP5.31
Rot. Bonds7

About 4-(1-aminopropan-2-yl)benzonitrile;2-phenyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]acetamide

4-(1-aminopropan-2-yl)benzonitrile;2-phenyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]acetamide (PubChem CID 155597519) has the molecular formula C28H27F3N6O and a molecular weight of 520.56 g/mol. Its IUPAC name is 4-(1-aminopropan-2-yl)benzonitrile;2-phenyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name4-(1-aminopropan-2-yl)benzonitrile;2-phenyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]acetamide
PubChem CID155597519
Molecular FormulaC28H27F3N6O
Molecular Weight520.56 g/mol
Exact Mass520.22
IUPAC Name4-(1-aminopropan-2-yl)benzonitrile;2-phenyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]acetamide
SMILESCC(CN)c1ccc(C#N)cc1.O=C(Cc1ccccc1)Nc1ccc(-c2cnn(CC(F)(F)F)c2)cn1
InChIInChI=1S/C18H15F3N4O.C10H12N2/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;1-8(6-11)10-4-2-9(7-12)3-5-10/h1-7,9-11H,8,12H2,(H,22,24,26);2-5,8H,6,11H2,1H3
InChIKeyCQYIFSXDPSDESD-UHFFFAOYSA-N
XLogP5.31
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
4-(1-aminopropan-2-yl)benzonitrile;2-(5-fluoro-3-pyridinyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
CID 155597367
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
3-[[(2R)-2-(4-cyanophenyl)-3,3,3-trifluoropropyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426148
2-phenyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetamide
CID 95741358
N-[5-(azetidin-3-yloxy)-2-pyridinyl]-2-phenylacetamide;4-[1-(methylamino)propan-2-yl]benzonitrile
CID 154694158
N-[5-(1-methyl-6-oxopyridazin-4-yl)-2-pyridinyl]-2-phenylacetamide
CID 155597474
3-[2-(4-cyanophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426172
2-(4-cyanophenyl)-2-[2-(4-cyanophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
CID 139426165
3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-(1-methyltriazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426045

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminopropan-2-yl)benzonitrile;2-phenyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]acetamide?
The IUPAC name of 4-(1-aminopropan-2-yl)benzonitrile;2-phenyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]acetamide (CID 155597519) is 4-(1-aminopropan-2-yl)benzonitrile;2-phenyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for 4-(1-aminopropan-2-yl)benzonitrile;2-phenyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]acetamide?
The canonical SMILES for 4-(1-aminopropan-2-yl)benzonitrile;2-phenyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]acetamide is CC(CN)c1ccc(C#N)cc1.O=C(Cc1ccccc1)Nc1ccc(-c2cnn(CC(F)(F)F)c2)cn1.
What is the InChIKey of 4-(1-aminopropan-2-yl)benzonitrile;2-phenyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]acetamide?
The InChIKey is CQYIFSXDPSDESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O.C10H12N2/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;1-8(6-11)10-4-2-9(7-12)3-5-10/h1-7,9-11H,8,12H2,(H,22,24,26);2-5,8H,6,11H2,1H3.
What are the key properties of 4-(1-aminopropan-2-yl)benzonitrile;2-phenyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]acetamide?
4-(1-aminopropan-2-yl)benzonitrile;2-phenyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]acetamide has a molecular weight of 520.56 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminopropan-2-yl)benzonitrile;2-phenyl-N-[5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 155597519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).