(1R,2S,4S)-2-fluoro-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine

C27H30F4N4O3S — CID 165372998

About (1R,2S,4S)-2-fluoro-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine

(1R,2S,4S)-2-fluoro-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine (PubChem CID 165372998) has the molecular formula C27H30F4N4O3S and a molecular weight of 566.62 g/mol. Its IUPAC name is (1R,2S,4S)-2-fluoro-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: (1R,2S,4S)-2-fluoro-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine
• PubChem CID: 165372998
• Molecular Formula: C27H30F4N4O3S
• Molecular Weight: 566.62 g/mol
• Exact Mass: 566.20
• IUPAC Name: (1R,2S,4S)-2-fluoro-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine
• SMILES: COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@@H]3CC[C@H](N)C[C@@H]3F)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C27H30F4N4O3S/c1-38-26-15-19(39(2,36)37)9-11-24(26)33-12-4-5-18-14-20-22(34-23-10-8-17(32)13-21(23)28)6-3-7-25(20)35(18)16-27(29,30)31/h3,6-7,9,11,14-15,17,21,23,33-34H,8,10,12-13,16,32H2,1-2H3/t17-,21-,23+/m0/s1
• InChIKey: RPGGWTAAFBRVCY-JWNTYJGQSA-N
• XLogP: 4.71
• TPSA: 98.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
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 (1R,2S,4S)-2-fluoro-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine?

The IUPAC name of (1R,2S,4S)-2-fluoro-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine (CID 165372998) is (1R,2S,4S)-2-fluoro-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine.

What is the SMILES notation for (1R,2S,4S)-2-fluoro-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine?

The canonical SMILES for (1R,2S,4S)-2-fluoro-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@@H]3CC[C@H](N)C[C@@H]3F)cccc2n1CC(F)(F)F.

What is the InChIKey of (1R,2S,4S)-2-fluoro-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine?

The InChIKey is RPGGWTAAFBRVCY-JWNTYJGQSA-N. The full InChI is InChI=1S/C27H30F4N4O3S/c1-38-26-15-19(39(2,36)37)9-11-24(26)33-12-4-5-18-14-20-22(34-23-10-8-17(32)13-21(23)28)6-3-7-25(20)35(18)16-27(29,30)31/h3,6-7,9,11,14-15,17,21,23,33-34H,8,10,12-13,16,32H2,1-2H3/t17-,21-,23+/m0/s1.

What are the key properties of (1R,2S,4S)-2-fluoro-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine?

(1R,2S,4S)-2-fluoro-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine has a molecular weight of 566.62 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4S)-2-fluoro-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 165372998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).