2-[(2S,3S)-5-chloro-2-[[[4-[3-[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]amino]piperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide

C51H58ClF2N9O6 — CID 178174752

About 2-[(2S,3S)-5-chloro-2-[[[4-[3-[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]amino]piperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide

2-[(2S,3S)-5-chloro-2-[[[4-[3-[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]amino]piperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (PubChem CID 178174752) has the molecular formula C51H58ClF2N9O6 and a molecular weight of 966.53 g/mol. Its IUPAC name is 2-[(2S,3S)-5-chloro-2-[[[4-[3-[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]amino]piperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide.

Molecular Properties

• Compound Name: 2-[(2S,3S)-5-chloro-2-[[[4-[3-[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]amino]piperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
• PubChem CID: 178174752
• Molecular Formula: C51H58ClF2N9O6
• Molecular Weight: 966.53 g/mol
• Exact Mass: 965.42
• IUPAC Name: 2-[(2S,3S)-5-chloro-2-[[[4-[3-[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]amino]piperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
• SMILES: COc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CNC2CCC(C(=O)NCCCN4CCC(Nc5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)CC4)CC2)(c2ccccc2)O3)c1F
• InChI: InChI=1S/C51H58ClF2N9O6/c1-29-42-40(27-37(53)45(52)44(42)43-36(47(55)65)16-17-39(68-3)46(43)54)69-51(29,31-8-5-4-6-9-31)28-57-32-12-10-30(11-13-32)49(66)56-21-7-22-62-23-18-33(19-24-62)58-34-14-15-35-38(26-34)61(2)60-48(35)63-25-20-41(64)59-50(63)67/h4-6,8-9,14-17,26-27,29-30,32-33,57-58H,7,10-13,18-25,28H2,1-3H3,(H2,55,65)(H,56,66)(H,59,64,67)/t29-,30?,32?,51-/m0/s1
• InChIKey: RXFLKOZGVNPZOR-SIUNRVMTSA-N
• XLogP: 7.35
• TPSA: 185.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.53
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-5-chloro-2-[[[4-[3-[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]amino]piperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

The IUPAC name of 2-[(2S,3S)-5-chloro-2-[[[4-[3-[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]amino]piperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (CID 178174752) is 2-[(2S,3S)-5-chloro-2-[[[4-[3-[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]amino]piperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide.

What is the SMILES notation for 2-[(2S,3S)-5-chloro-2-[[[4-[3-[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]amino]piperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

The canonical SMILES for 2-[(2S,3S)-5-chloro-2-[[[4-[3-[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]amino]piperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is COc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CNC2CCC(C(=O)NCCCN4CCC(Nc5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)CC4)CC2)(c2ccccc2)O3)c1F.

What is the InChIKey of 2-[(2S,3S)-5-chloro-2-[[[4-[3-[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]amino]piperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

The InChIKey is RXFLKOZGVNPZOR-SIUNRVMTSA-N. The full InChI is InChI=1S/C51H58ClF2N9O6/c1-29-42-40(27-37(53)45(52)44(42)43-36(47(55)65)16-17-39(68-3)46(43)54)69-51(29,31-8-5-4-6-9-31)28-57-32-12-10-30(11-13-32)49(66)56-21-7-22-62-23-18-33(19-24-62)58-34-14-15-35-38(26-34)61(2)60-48(35)63-25-20-41(64)59-50(63)67/h4-6,8-9,14-17,26-27,29-30,32-33,57-58H,7,10-13,18-25,28H2,1-3H3,(H2,55,65)(H,56,66)(H,59,64,67)/t29-,30?,32?,51-/m0/s1.

What are the key properties of 2-[(2S,3S)-5-chloro-2-[[[4-[3-[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]amino]piperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

2-[(2S,3S)-5-chloro-2-[[[4-[3-[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]amino]piperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide has a molecular weight of 966.53 g/mol, XLogP of 7.35, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S)-5-chloro-2-[[[4-[3-[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]amino]piperidin-1-yl]propylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 178174752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).