2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C28H33F4N4O2P — CID 170237372

About 2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine

2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 170237372) has the molecular formula C28H33F4N4O2P and a molecular weight of 564.56 g/mol. Its IUPAC name is 2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: 2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 170237372
• Molecular Formula: C28H33F4N4O2P
• Molecular Weight: 564.56 g/mol
• Exact Mass: 564.23
• IUPAC Name: 2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: COc1cc(P(C)(C)=O)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C28H33F4N4O2P/c1-35-14-12-24(22(29)17-35)34-23-8-5-9-26-21(23)15-19(36(26)18-28(30,31)32)7-6-13-33-25-11-10-20(39(3,4)37)16-27(25)38-2/h5,8-11,15-16,22,24,33-34H,12-14,17-18H2,1-4H3/t22-,24+/m0/s1
• InChIKey: LONYMAZQSKNRQI-LADGPHEKSA-N
• XLogP: 5.38
• TPSA: 58.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.56
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of 2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 170237372) is 2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for 2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for 2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is COc1cc(P(C)(C)=O)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2n1CC(F)(F)F.

What is the InChIKey of 2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is LONYMAZQSKNRQI-LADGPHEKSA-N. The full InChI is InChI=1S/C28H33F4N4O2P/c1-35-14-12-24(22(29)17-35)34-23-8-5-9-26-21(23)15-19(36(26)18-28(30,31)32)7-6-13-33-25-11-10-20(39(3,4)37)16-27(25)38-2/h5,8-11,15-16,22,24,33-34H,12-14,17-18H2,1-4H3/t22-,24+/m0/s1.

What are the key properties of 2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 564.56 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 170237372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).