2-[5-[3-[7-fluoro-4-formyl-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile

C23H18F4N4O — CID 130337801

IUPAC2-[5-[3-[7-fluoro-4-formyl-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(NCC#Cc2cc3c(C=O)ccc(F)c3n2CC(F)(F)F)cn1
InChIInChI=1S/C23H18F4N4O/c1-22(2,13-28)20-8-6-16(11-30-20)29-9-3-4-17-10-18-15(12-32)5-7-19(24)21(18)31(17)14-23(25,26)27/h5-8,10-12,29H,9,14H2,1-2H3
InChIKeyAAALAIQPPGMKNM-UHFFFAOYSA-N
MW442.42 g/mol
LogP4.81
Rot. Bonds5

About 2-[5-[3-[7-fluoro-4-formyl-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile

2-[5-[3-[7-fluoro-4-formyl-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 130337801) has the molecular formula C23H18F4N4O and a molecular weight of 442.42 g/mol. Its IUPAC name is 2-[5-[3-[7-fluoro-4-formyl-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[5-[3-[7-fluoro-4-formyl-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
PubChem CID130337801
Molecular FormulaC23H18F4N4O
Molecular Weight442.42 g/mol
Exact Mass442.14
IUPAC Name2-[5-[3-[7-fluoro-4-formyl-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(NCC#Cc2cc3c(C=O)ccc(F)c3n2CC(F)(F)F)cn1
InChIInChI=1S/C23H18F4N4O/c1-22(2,13-28)20-8-6-16(11-30-20)29-9-3-4-17-10-18-15(12-32)5-7-19(24)21(18)31(17)14-23(25,26)27/h5-8,10-12,29H,9,14H2,1-2H3
InChIKeyAAALAIQPPGMKNM-UHFFFAOYSA-N
XLogP4.81
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[7-fluoro-4-formyl-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?
The IUPAC name of 2-[5-[3-[7-fluoro-4-formyl-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile (CID 130337801) is 2-[5-[3-[7-fluoro-4-formyl-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[5-[3-[7-fluoro-4-formyl-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[5-[3-[7-fluoro-4-formyl-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(NCC#Cc2cc3c(C=O)ccc(F)c3n2CC(F)(F)F)cn1.
What is the InChIKey of 2-[5-[3-[7-fluoro-4-formyl-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?
The InChIKey is AAALAIQPPGMKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O/c1-22(2,13-28)20-8-6-16(11-30-20)29-9-3-4-17-10-18-15(12-32)5-7-19(24)21(18)31(17)14-23(25,26)27/h5-8,10-12,29H,9,14H2,1-2H3.
What are the key properties of 2-[5-[3-[7-fluoro-4-formyl-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?
2-[5-[3-[7-fluoro-4-formyl-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 442.42 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[7-fluoro-4-formyl-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 130337801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).