N-[3-[3-(5-cyano-3-pyridinyl)-1H-indol-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide

C24H15F3N4O — CID 146260688

IUPACN-[3-[3-(5-cyano-3-pyridinyl)-1H-indol-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2ccc3[nH]cc(-c4cncc(C#N)c4)c3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H15F3N4O/c1-2-23(32)31-19-7-16(6-18(9-19)24(25,26)27)15-3-4-22-20(8-15)21(13-30-22)17-5-14(10-28)11-29-12-17/h2-9,11-13,30H,1H2,(H,31,32)
InChIKeyXEMGOSJWSLNCMK-UHFFFAOYSA-N
MW432.41 g/mol
LogP5.91
Rot. Bonds4

About N-[3-[3-(5-cyano-3-pyridinyl)-1H-indol-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide

N-[3-[3-(5-cyano-3-pyridinyl)-1H-indol-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 146260688) has the molecular formula C24H15F3N4O and a molecular weight of 432.41 g/mol. Its IUPAC name is N-[3-[3-(5-cyano-3-pyridinyl)-1H-indol-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-(5-cyano-3-pyridinyl)-1H-indol-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID146260688
Molecular FormulaC24H15F3N4O
Molecular Weight432.41 g/mol
Exact Mass432.12
IUPAC NameN-[3-[3-(5-cyano-3-pyridinyl)-1H-indol-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2ccc3[nH]cc(-c4cncc(C#N)c4)c3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H15F3N4O/c1-2-23(32)31-19-7-16(6-18(9-19)24(25,26)27)15-3-4-22-20(8-15)21(13-30-22)17-5-14(10-28)11-29-12-17/h2-9,11-13,30H,1H2,(H,31,32)
InChIKeyXEMGOSJWSLNCMK-UHFFFAOYSA-N
XLogP5.91
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.41
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 122433455
N-[3-[3-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 135237524
N-[3-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 122421941
(E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide
CID 135238179
N-[4-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]prop-2-enamide
CID 166432632
N-[3-[3-(5-ethyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 135253623
N-[3-[6-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-8-yl]phenyl]prop-2-enamide
CID 134265846
5-[3-[(E)-3-oxobut-1-enyl]-4-[3-(trifluoromethyl)anilino]quinolin-6-yl]pyridine-3-carbonitrile
CID 155249677
N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide
CID 153279968
N-[5-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-ethoxy-3-pyridinyl]prop-2-enamide
CID 135238208
3-cyano-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]-1H-pyrazole-5-carboxamide
CID 166951467
(E)-N-[5-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
CID 135237798

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(5-cyano-3-pyridinyl)-1H-indol-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-(5-cyano-3-pyridinyl)-1H-indol-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide (CID 146260688) is N-[3-[3-(5-cyano-3-pyridinyl)-1H-indol-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-(5-cyano-3-pyridinyl)-1H-indol-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-(5-cyano-3-pyridinyl)-1H-indol-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2ccc3[nH]cc(-c4cncc(C#N)c4)c3c2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[3-(5-cyano-3-pyridinyl)-1H-indol-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is XEMGOSJWSLNCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N4O/c1-2-23(32)31-19-7-16(6-18(9-19)24(25,26)27)15-3-4-22-20(8-15)21(13-30-22)17-5-14(10-28)11-29-12-17/h2-9,11-13,30H,1H2,(H,31,32).
What are the key properties of N-[3-[3-(5-cyano-3-pyridinyl)-1H-indol-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide?
N-[3-[3-(5-cyano-3-pyridinyl)-1H-indol-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 432.41 g/mol, XLogP of 5.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(5-cyano-3-pyridinyl)-1H-indol-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 146260688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).