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

C56H67ClF2N8O6 — CID 178176170

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

2-[(2S,3S)-5-chloro-2-[[[4-[(1S)-1-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]ethyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (PubChem CID 178176170) has the molecular formula C56H67ClF2N8O6 and a molecular weight of 1021.65 g/mol. Its IUPAC name is 2-[(2S,3S)-5-chloro-2-[[[4-[(1S)-1-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]ethyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide.

Molecular Properties

• Compound Name: 2-[(2S,3S)-5-chloro-2-[[[4-[(1S)-1-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]ethyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
• PubChem CID: 178176170
• Molecular Formula: C56H67ClF2N8O6
• Molecular Weight: 1021.65 g/mol
• Exact Mass: 1020.48
• IUPAC Name: 2-[(2S,3S)-5-chloro-2-[[[4-[(1S)-1-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]ethyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
• SMILES: C[C@@H](C1CCC(NC[C@]2(c3ccccc3)Oc3cc(F)c(Cl)c(-c4c(C(N)=O)ccc(OCCO)c4F)c3[C@@H]2C)CC1)N1CCC(CN2CCC(c3ccc4c(N5CCC(=O)NC5=O)nn(C)c4c3)CC2)CC1
• InChI: InChI=1S/C56H67ClF2N8O6/c1-33-48-46(30-43(58)51(57)50(48)49-42(53(60)70)15-16-45(52(49)59)72-28-27-68)73-56(33,39-7-5-4-6-8-39)32-61-40-12-9-36(10-13-40)34(2)66-24-17-35(18-25-66)31-65-22-19-37(20-23-65)38-11-14-41-44(29-38)64(3)63-54(41)67-26-21-47(69)62-55(67)71/h4-8,11,14-16,29-30,33-37,40,61,68H,9-10,12-13,17-28,31-32H2,1-3H3,(H2,60,70)(H,62,69,71)/t33-,34-,36?,40?,56-/m0/s1
• InChIKey: JJXOEFWXQQQKET-KIJHVXDPSA-N
• XLogP: 8.61
• TPSA: 167.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.65
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[(2S,3S)-5-chloro-2-[[[4-[(1S)-1-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]ethyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (CID 178176170) is 2-[(2S,3S)-5-chloro-2-[[[4-[(1S)-1-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]ethyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide.

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

The canonical SMILES for 2-[(2S,3S)-5-chloro-2-[[[4-[(1S)-1-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]ethyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is C[C@@H](C1CCC(NC[C@]2(c3ccccc3)Oc3cc(F)c(Cl)c(-c4c(C(N)=O)ccc(OCCO)c4F)c3[C@@H]2C)CC1)N1CCC(CN2CCC(c3ccc4c(N5CCC(=O)NC5=O)nn(C)c4c3)CC2)CC1.

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

The InChIKey is JJXOEFWXQQQKET-KIJHVXDPSA-N. The full InChI is InChI=1S/C56H67ClF2N8O6/c1-33-48-46(30-43(58)51(57)50(48)49-42(53(60)70)15-16-45(52(49)59)72-28-27-68)73-56(33,39-7-5-4-6-8-39)32-61-40-12-9-36(10-13-40)34(2)66-24-17-35(18-25-66)31-65-22-19-37(20-23-65)38-11-14-41-44(29-38)64(3)63-54(41)67-26-21-47(69)62-55(67)71/h4-8,11,14-16,29-30,33-37,40,61,68H,9-10,12-13,17-28,31-32H2,1-3H3,(H2,60,70)(H,62,69,71)/t33-,34-,36?,40?,56-/m0/s1.

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

2-[(2S,3S)-5-chloro-2-[[[4-[(1S)-1-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]ethyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide has a molecular weight of 1021.65 g/mol, XLogP of 8.61, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S)-5-chloro-2-[[[4-[(1S)-1-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]ethyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 178176170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).