2-methyl-2-[5-[3-[5-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile

C28H30F3N5O — CID 130338228

IUPAC2-methyl-2-[5-[3-[5-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
SMILESCC(C)(C#N)c1ccc(NCC#Cc2cc3cc(CNC4CCOCC4)ccc3n2CC(F)(F)F)cn1
InChIInChI=1S/C28H30F3N5O/c1-27(2,18-32)26-8-6-23(17-35-26)33-11-3-4-24-15-21-14-20(16-34-22-9-12-37-13-10-22)5-7-25(21)36(24)19-28(29,30)31/h5-8,14-15,17,22,33-34H,9-13,16,19H2,1-2H3
InChIKeyXIEYBCGQUOIYAO-UHFFFAOYSA-N
MW509.58 g/mol
LogP5.13
Rot. Bonds7

About 2-methyl-2-[5-[3-[5-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile

2-methyl-2-[5-[3-[5-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile (PubChem CID 130338228) has the molecular formula C28H30F3N5O and a molecular weight of 509.58 g/mol. Its IUPAC name is 2-methyl-2-[5-[3-[5-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[5-[3-[5-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
PubChem CID130338228
Molecular FormulaC28H30F3N5O
Molecular Weight509.58 g/mol
Exact Mass509.24
IUPAC Name2-methyl-2-[5-[3-[5-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
SMILESCC(C)(C#N)c1ccc(NCC#Cc2cc3cc(CNC4CCOCC4)ccc3n2CC(F)(F)F)cn1
InChIInChI=1S/C28H30F3N5O/c1-27(2,18-32)26-8-6-23(17-35-26)33-11-3-4-24-15-21-14-20(16-34-22-9-12-37-13-10-22)5-7-25(21)36(24)19-28(29,30)31/h5-8,14-15,17,22,33-34H,9-13,16,19H2,1-2H3
InChIKeyXIEYBCGQUOIYAO-UHFFFAOYSA-N
XLogP5.13
TPSA74.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[5-[3-[5-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?
The IUPAC name of 2-methyl-2-[5-[3-[5-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile (CID 130338228) is 2-methyl-2-[5-[3-[5-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[5-[3-[5-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[5-[3-[5-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile is CC(C)(C#N)c1ccc(NCC#Cc2cc3cc(CNC4CCOCC4)ccc3n2CC(F)(F)F)cn1.
What is the InChIKey of 2-methyl-2-[5-[3-[5-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?
The InChIKey is XIEYBCGQUOIYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O/c1-27(2,18-32)26-8-6-23(17-35-26)33-11-3-4-24-15-21-14-20(16-34-22-9-12-37-13-10-22)5-7-25(21)36(24)19-28(29,30)31/h5-8,14-15,17,22,33-34H,9-13,16,19H2,1-2H3.
What are the key properties of 2-methyl-2-[5-[3-[5-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?
2-methyl-2-[5-[3-[5-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile has a molecular weight of 509.58 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[5-[3-[5-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile is sourced from PubChem (CID 130338228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).