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

C27H30F4N4O3S — CID 169077305

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

N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-[4-methylsulfonyl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 169077305) has the molecular formula C27H30F4N4O3S and a molecular weight of 569.64 g/mol. Its IUPAC name is N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-[4-methylsulfonyl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-[4-methylsulfonyl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 169077305
• Molecular Formula: C27H30F4N4O3S
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.22
• IUPAC Name: N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-[4-methylsulfonyl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: [2H]C([2H])([2H])Oc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@H]3CCN(C)C[C@H]3F)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C27H30F4N4O3S/c1-34-13-11-23(21(28)16-34)33-22-7-4-8-25-20(22)14-18(35(25)17-27(29,30)31)6-5-12-32-24-10-9-19(39(3,36)37)15-26(24)38-2/h4,7-10,14-15,21,23,32-33H,11-13,16-17H2,1-3H3/t21-,23+/m1/s1/i2D3
• InChIKey: UVNUJXRJHUXRBA-ZBBGRHFHSA-N
• XLogP: 4.53
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-[4-methylsulfonyl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 169077305) is N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-[4-methylsulfonyl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

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

The canonical SMILES for N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-[4-methylsulfonyl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is [2H]C([2H])([2H])Oc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@H]3CCN(C)C[C@H]3F)cccc2n1CC(F)(F)F.

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

The InChIKey is UVNUJXRJHUXRBA-ZBBGRHFHSA-N. The full InChI is InChI=1S/C27H30F4N4O3S/c1-34-13-11-23(21(28)16-34)33-22-7-4-8-25-20(22)14-18(35(25)17-27(29,30)31)6-5-12-32-24-10-9-19(39(3,36)37)15-26(24)38-2/h4,7-10,14-15,21,23,32-33H,11-13,16-17H2,1-3H3/t21-,23+/m1/s1/i2D3.

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

N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-[4-methylsulfonyl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 569.64 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-[4-methylsulfonyl-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 169077305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).