N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-[4-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C28H34F4N4O2S — CID 162526203

About N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-[4-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-[4-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 162526203) has the molecular formula C28H34F4N4O2S and a molecular weight of 566.67 g/mol. Its IUPAC name is N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-[4-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methoxyanilino]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-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 162526203
• Molecular Formula: C28H34F4N4O2S
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.23
• IUPAC Name: N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-[4-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: COc1cc(S(C)(C)O)ccc1NCC#Cc1cc2c(N[C@H]3CCN(C)C[C@H]3F)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C28H34F4N4O2S/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/h5,8-11,15-16,22,24,33-34,37H,12-14,17-18H2,1-4H3/t22-,24+/m1/s1
• InChIKey: PZCMFJMMAREOCI-VWNXMTODSA-N
• XLogP: 6.03
• TPSA: 61.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
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 N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-[4-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methoxyanilino]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-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 162526203) is N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-[4-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methoxyanilino]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-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methoxyanilino]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-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is COc1cc(S(C)(C)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-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is PZCMFJMMAREOCI-VWNXMTODSA-N. The full InChI is InChI=1S/C28H34F4N4O2S/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/h5,8-11,15-16,22,24,33-34,37H,12-14,17-18H2,1-4H3/t22-,24+/m1/s1.

What are the key properties of N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-[4-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-[4-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 566.67 g/mol, XLogP of 6.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-[4-[hydroxy(dimethyl)-λ4-sulfanyl]-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 162526203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).