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

C51H57ClF2N8O6 — CID 178174990

About 2-[(2S,3S)-5-chloro-2-[[[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl-methylcarbamoyl]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-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl-methylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (PubChem CID 178174990) has the molecular formula C51H57ClF2N8O6 and a molecular weight of 951.52 g/mol. Its IUPAC name is 2-[(2S,3S)-5-chloro-2-[[[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl-methylcarbamoyl]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-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl-methylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
• PubChem CID: 178174990
• Molecular Formula: C51H57ClF2N8O6
• Molecular Weight: 951.52 g/mol
• Exact Mass: 950.41
• IUPAC Name: 2-[(2S,3S)-5-chloro-2-[[[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl-methylcarbamoyl]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)N(C)CCN4CCC(c5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)CC4)CC2)(c2ccccc2)O3)c1F
• InChI: InChI=1S/C51H57ClF2N8O6/c1-29-42-40(27-37(53)45(52)44(42)43-36(47(55)64)16-17-39(67-4)46(43)54)68-51(29,33-8-6-5-7-9-33)28-56-34-13-10-31(11-14-34)49(65)59(2)24-25-61-21-18-30(19-22-61)32-12-15-35-38(26-32)60(3)58-48(35)62-23-20-41(63)57-50(62)66/h5-9,12,15-17,26-27,29-31,34,56H,10-11,13-14,18-25,28H2,1-4H3,(H2,55,64)(H,57,63,66)/t29-,31?,34?,51-/m0/s1
• InChIKey: DRGGCPQAUCCXOZ-LILAEICNSA-N
• XLogP: 7.60
• TPSA: 164.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.52
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-5-chloro-2-[[[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl-methylcarbamoyl]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-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl-methylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (CID 178174990) is 2-[(2S,3S)-5-chloro-2-[[[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl-methylcarbamoyl]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-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl-methylcarbamoyl]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-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl-methylcarbamoyl]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)N(C)CCN4CCC(c5ccc6c(N7CCC(=O)NC7=O)nn(C)c6c5)CC4)CC2)(c2ccccc2)O3)c1F.

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

The InChIKey is DRGGCPQAUCCXOZ-LILAEICNSA-N. The full InChI is InChI=1S/C51H57ClF2N8O6/c1-29-42-40(27-37(53)45(52)44(42)43-36(47(55)64)16-17-39(67-4)46(43)54)68-51(29,33-8-6-5-7-9-33)28-56-34-13-10-31(11-14-34)49(65)59(2)24-25-61-21-18-30(19-22-61)32-12-15-35-38(26-32)60(3)58-48(35)62-23-20-41(63)57-50(62)66/h5-9,12,15-17,26-27,29-31,34,56H,10-11,13-14,18-25,28H2,1-4H3,(H2,55,64)(H,57,63,66)/t29-,31?,34?,51-/m0/s1.

What are the key properties of 2-[(2S,3S)-5-chloro-2-[[[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl-methylcarbamoyl]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-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl-methylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide has a molecular weight of 951.52 g/mol, XLogP of 7.60, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S)-5-chloro-2-[[[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl-methylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 178174990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).