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

C28H30F3N5O — CID 130337965

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

2-methyl-2-[5-[3-[4-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile (PubChem CID 130337965) has the molecular formula C28H30F3N5O and a molecular weight of 509.58 g/mol. Its IUPAC name is 2-methyl-2-[5-[3-[4-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile.

Molecular Properties

• Compound Name: 2-methyl-2-[5-[3-[4-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
• PubChem CID: 130337965
• Molecular Formula: C28H30F3N5O
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.24
• IUPAC Name: 2-methyl-2-[5-[3-[4-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
• SMILES: CC(C)(C#N)c1ccc(NCC#Cc2cc3c(CNC4CCOCC4)cccc3n2CC(F)(F)F)cn1
• InChI: InChI=1S/C28H30F3N5O/c1-27(2,18-32)26-9-8-22(17-35-26)33-12-4-6-23-15-24-20(16-34-21-10-13-37-14-11-21)5-3-7-25(24)36(23)19-28(29,30)31/h3,5,7-9,15,17,21,33-34H,10-14,16,19H2,1-2H3
• InChIKey: UMDIWSYOOLLBNB-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 74.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[5-[3-[4-[(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-[4-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile (CID 130337965) is 2-methyl-2-[5-[3-[4-[(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-[4-[(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-[4-[(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#Cc2cc3c(CNC4CCOCC4)cccc3n2CC(F)(F)F)cn1.

What is the InChIKey of 2-methyl-2-[5-[3-[4-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?

The InChIKey is UMDIWSYOOLLBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O/c1-27(2,18-32)26-9-8-22(17-35-26)33-12-4-6-23-15-24-20(16-34-21-10-13-37-14-11-21)5-3-7-25(24)36(23)19-28(29,30)31/h3,5,7-9,15,17,21,33-34H,10-14,16,19H2,1-2H3.

What are the key properties of 2-methyl-2-[5-[3-[4-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?

2-methyl-2-[5-[3-[4-[(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-[4-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile is sourced from PubChem (CID 130337965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).