N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(1-methylsulfonylpiperidin-4-yl)-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine

C22H23F3N8O2S — CID 176827295

About N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(1-methylsulfonylpiperidin-4-yl)-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(1-methylsulfonylpiperidin-4-yl)-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine (PubChem CID 176827295) has the molecular formula C22H23F3N8O2S and a molecular weight of 520.54 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(1-methylsulfonylpiperidin-4-yl)-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(1-methylsulfonylpiperidin-4-yl)-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine
• PubChem CID: 176827295
• Molecular Formula: C22H23F3N8O2S
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.16
• IUPAC Name: N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(1-methylsulfonylpiperidin-4-yl)-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine
• SMILES: C[C@@H](Nc1ncnc2c1cc(C1CCN(S(C)(=O)=O)CC1)c1nnnn12)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C22H23F3N8O2S/c1-12(14-4-3-5-15(18(14)23)19(24)25)28-20-17-10-16(13-6-8-32(9-7-13)36(2,34)35)22-29-30-31-33(22)21(17)27-11-26-20/h3-5,10-13,19H,6-9H2,1-2H3,(H,26,27,28)/t12-/m1/s1
• InChIKey: MFXMGHRKFYSJEY-GFCCVEGCSA-N
• XLogP: 3.46
• TPSA: 118.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(1-methylsulfonylpiperidin-4-yl)-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine?

The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(1-methylsulfonylpiperidin-4-yl)-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine (CID 176827295) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(1-methylsulfonylpiperidin-4-yl)-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine.

What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(1-methylsulfonylpiperidin-4-yl)-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine?

The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(1-methylsulfonylpiperidin-4-yl)-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine is C[C@@H](Nc1ncnc2c1cc(C1CCN(S(C)(=O)=O)CC1)c1nnnn12)c1cccc(C(F)F)c1F.

What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(1-methylsulfonylpiperidin-4-yl)-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine?

The InChIKey is MFXMGHRKFYSJEY-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H23F3N8O2S/c1-12(14-4-3-5-15(18(14)23)19(24)25)28-20-17-10-16(13-6-8-32(9-7-13)36(2,34)35)22-29-30-31-33(22)21(17)27-11-26-20/h3-5,10-13,19H,6-9H2,1-2H3,(H,26,27,28)/t12-/m1/s1.

What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(1-methylsulfonylpiperidin-4-yl)-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine?

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(1-methylsulfonylpiperidin-4-yl)-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine has a molecular weight of 520.54 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(1-methylsulfonylpiperidin-4-yl)-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine is sourced from PubChem (CID 176827295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).