(3S,4R)-3-fluoro-4-[[2-[3-(2-methoxy-4-sulfinoanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylic acid

C26H26F4N4O5S — CID 175378672

About (3S,4R)-3-fluoro-4-[[2-[3-(2-methoxy-4-sulfinoanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylic acid

(3S,4R)-3-fluoro-4-[[2-[3-(2-methoxy-4-sulfinoanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylic acid (PubChem CID 175378672) has the molecular formula C26H26F4N4O5S and a molecular weight of 582.58 g/mol. Its IUPAC name is (3S,4R)-3-fluoro-4-[[2-[3-(2-methoxy-4-sulfinoanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R)-3-fluoro-4-[[2-[3-(2-methoxy-4-sulfinoanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 175378672
• Molecular Formula: C26H26F4N4O5S
• Molecular Weight: 582.58 g/mol
• Exact Mass: 582.16
• IUPAC Name: (3S,4R)-3-fluoro-4-[[2-[3-(2-methoxy-4-sulfinoanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylic acid
• SMILES: COc1cc(S(=O)O)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C(=O)O)C[C@@H]3F)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C26H26F4N4O5S/c1-39-24-13-17(40(37)38)7-8-22(24)31-10-3-4-16-12-18-20(5-2-6-23(18)34(16)15-26(28,29)30)32-21-9-11-33(25(35)36)14-19(21)27/h2,5-8,12-13,19,21,31-32H,9-11,14-15H2,1H3,(H,35,36)(H,37,38)/t19-,21+/m0/s1
• InChIKey: DKSSFRIGJVCUIL-PZJWPPBQSA-N
• XLogP: 4.76
• TPSA: 116.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.58
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-fluoro-4-[[2-[3-(2-methoxy-4-sulfinoanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylic acid?

The IUPAC name of (3S,4R)-3-fluoro-4-[[2-[3-(2-methoxy-4-sulfinoanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylic acid (CID 175378672) is (3S,4R)-3-fluoro-4-[[2-[3-(2-methoxy-4-sulfinoanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylic acid.

What is the SMILES notation for (3S,4R)-3-fluoro-4-[[2-[3-(2-methoxy-4-sulfinoanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylic acid?

The canonical SMILES for (3S,4R)-3-fluoro-4-[[2-[3-(2-methoxy-4-sulfinoanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylic acid is COc1cc(S(=O)O)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C(=O)O)C[C@@H]3F)cccc2n1CC(F)(F)F.

What is the InChIKey of (3S,4R)-3-fluoro-4-[[2-[3-(2-methoxy-4-sulfinoanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylic acid?

The InChIKey is DKSSFRIGJVCUIL-PZJWPPBQSA-N. The full InChI is InChI=1S/C26H26F4N4O5S/c1-39-24-13-17(40(37)38)7-8-22(24)31-10-3-4-16-12-18-20(5-2-6-23(18)34(16)15-26(28,29)30)32-21-9-11-33(25(35)36)14-19(21)27/h2,5-8,12-13,19,21,31-32H,9-11,14-15H2,1H3,(H,35,36)(H,37,38)/t19-,21+/m0/s1.

What are the key properties of (3S,4R)-3-fluoro-4-[[2-[3-(2-methoxy-4-sulfinoanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylic acid?

(3S,4R)-3-fluoro-4-[[2-[3-(2-methoxy-4-sulfinoanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 582.58 g/mol, XLogP of 4.76, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-3-fluoro-4-[[2-[3-(2-methoxy-4-sulfinoanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 175378672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).