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

C26H28F4N4O — CID 175294867

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

N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 175294867) has the molecular formula C26H28F4N4O and a molecular weight of 488.53 g/mol. Its IUPAC name is N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 175294867
• Molecular Formula: C26H28F4N4O
• Molecular Weight: 488.53 g/mol
• Exact Mass: 488.22
• IUPAC Name: N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: COc1ccccc1NCC#Cc1cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C26H28F4N4O/c1-33-14-12-22(20(27)16-33)32-21-9-5-10-24-19(21)15-18(34(24)17-26(28,29)30)7-6-13-31-23-8-3-4-11-25(23)35-2/h3-5,8-11,15,20,22,31-32H,12-14,16-17H2,1-2H3/t20-,22+/m0/s1
• InChIKey: BGMDPTXGWUMQCB-RBBKRZOGSA-N
• XLogP: 5.13
• TPSA: 41.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.53
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 175294867) is N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

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

The canonical SMILES for N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is COc1ccccc1NCC#Cc1cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2n1CC(F)(F)F.

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

The InChIKey is BGMDPTXGWUMQCB-RBBKRZOGSA-N. The full InChI is InChI=1S/C26H28F4N4O/c1-33-14-12-22(20(27)16-33)32-21-9-5-10-24-19(21)15-18(34(24)17-26(28,29)30)7-6-13-31-23-8-3-4-11-25(23)35-2/h3-5,8-11,15,20,22,31-32H,12-14,16-17H2,1-2H3/t20-,22+/m0/s1.

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

N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 488.53 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 175294867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).