N-[4-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexyl]-4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexane-1-carbonitrilium

C56H64ClF2N8O6+ — CID 178175387

About N-[4-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexyl]-4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexane-1-carbonitrilium

N-[4-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexyl]-4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexane-1-carbonitrilium (PubChem CID 178175387) has the molecular formula C56H64ClF2N8O6+ and a molecular weight of 1018.63 g/mol. Its IUPAC name is N-[4-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexyl]-4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexane-1-carbonitrilium.

Molecular Properties

• Compound Name: N-[4-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexyl]-4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexane-1-carbonitrilium
• PubChem CID: 178175387
• Molecular Formula: C56H64ClF2N8O6+
• Molecular Weight: 1018.63 g/mol
• Exact Mass: 1017.46
• IUPAC Name: N-[4-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexyl]-4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexane-1-carbonitrilium
• SMILES: C[C@H]1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCO)c2F)O[C@]1(CNC1CCC([N+]#CC2CCC(CN3CCC(c4ccc5c(N6CCC(=O)NC6=O)nn(C)c5c4)CC3)CC2)CC1)c1ccccc1
• InChI: InChI=1S/C56H63ClF2N8O6/c1-33-48-46(29-43(58)51(57)50(48)49-42(53(60)70)18-19-45(52(49)59)72-27-26-68)73-56(33,38-6-4-3-5-7-38)32-62-40-15-13-39(14-16-40)61-30-34-8-10-35(11-9-34)31-66-23-20-36(21-24-66)37-12-17-41-44(28-37)65(2)64-54(41)67-25-22-47(69)63-55(67)71/h3-7,12,17-19,28-29,33-36,39-40,62,68H,8-11,13-16,20-27,31-32H2,1-2H3,(H2-,60,63,69,70,71)/p+1/t33-,34?,35?,39?,40?,56-/m0/s1
• InChIKey: PYOXDFHSPJAXBN-UEQBQVIVSA-O
• XLogP: 9.40
• TPSA: 168.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1018.63
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexyl]-4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexane-1-carbonitrilium?

The IUPAC name of N-[4-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexyl]-4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexane-1-carbonitrilium (CID 178175387) is N-[4-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexyl]-4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexane-1-carbonitrilium.

What is the SMILES notation for N-[4-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexyl]-4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexane-1-carbonitrilium?

The canonical SMILES for N-[4-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexyl]-4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexane-1-carbonitrilium is C[C@H]1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCO)c2F)O[C@]1(CNC1CCC([N+]#CC2CCC(CN3CCC(c4ccc5c(N6CCC(=O)NC6=O)nn(C)c5c4)CC3)CC2)CC1)c1ccccc1.

What is the InChIKey of N-[4-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexyl]-4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexane-1-carbonitrilium?

The InChIKey is PYOXDFHSPJAXBN-UEQBQVIVSA-O. The full InChI is InChI=1S/C56H63ClF2N8O6/c1-33-48-46(29-43(58)51(57)50(48)49-42(53(60)70)18-19-45(52(49)59)72-27-26-68)73-56(33,38-6-4-3-5-7-38)32-62-40-15-13-39(14-16-40)61-30-34-8-10-35(11-9-34)31-66-23-20-36(21-24-66)37-12-17-41-44(28-37)65(2)64-54(41)67-25-22-47(69)63-55(67)71/h3-7,12,17-19,28-29,33-36,39-40,62,68H,8-11,13-16,20-27,31-32H2,1-2H3,(H2-,60,63,69,70,71)/p+1/t33-,34?,35?,39?,40?,56-/m0/s1.

What are the key properties of N-[4-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexyl]-4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexane-1-carbonitrilium?

N-[4-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexyl]-4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexane-1-carbonitrilium has a molecular weight of 1018.63 g/mol, XLogP of 9.40, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexyl]-4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexane-1-carbonitrilium is sourced from PubChem (CID 178175387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).