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

C55H65ClF2N8O6 — CID 178175415

About 2-[(2S,3S)-5-chloro-2-[[[4-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexyl]amino]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-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexyl]amino]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (PubChem CID 178175415) has the molecular formula C55H65ClF2N8O6 and a molecular weight of 1007.62 g/mol. Its IUPAC name is 2-[(2S,3S)-5-chloro-2-[[[4-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexyl]amino]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-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexyl]amino]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
• PubChem CID: 178175415
• Molecular Formula: C55H65ClF2N8O6
• Molecular Weight: 1007.62 g/mol
• Exact Mass: 1006.47
• IUPAC Name: 2-[(2S,3S)-5-chloro-2-[[[4-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexyl]amino]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
• SMILES: C[C@H]1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCO)c2F)O[C@]1(CNC1CCC(NC2CCC(CN3CCC(c4ccc5c(N6CCC(=O)NC6=O)nn(C)c5c4)CC3)CC2)CC1)c1ccccc1
• InChI: InChI=1S/C55H65ClF2N8O6/c1-32-47-45(29-42(57)50(56)49(47)48-41(52(59)69)18-19-44(51(48)58)71-27-26-67)72-55(32,36-6-4-3-5-7-36)31-60-37-13-15-39(16-14-37)61-38-11-8-33(9-12-38)30-65-23-20-34(21-24-65)35-10-17-40-43(28-35)64(2)63-53(40)66-25-22-46(68)62-54(66)70/h3-7,10,17-19,28-29,32-34,37-39,60-61,67H,8-9,11-16,20-27,30-31H2,1-2H3,(H2,59,69)(H,62,68,70)/t32-,33?,37?,38?,39?,55-/m0/s1
• InChIKey: CWPDMEHPPMBPHN-GWCMJWCSSA-N
• XLogP: 8.41
• TPSA: 176.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.62
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-5-chloro-2-[[[4-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexyl]amino]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-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexyl]amino]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (CID 178175415) is 2-[(2S,3S)-5-chloro-2-[[[4-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexyl]amino]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-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexyl]amino]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-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexyl]amino]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is C[C@H]1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCO)c2F)O[C@]1(CNC1CCC(NC2CCC(CN3CCC(c4ccc5c(N6CCC(=O)NC6=O)nn(C)c5c4)CC3)CC2)CC1)c1ccccc1.

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

The InChIKey is CWPDMEHPPMBPHN-GWCMJWCSSA-N. The full InChI is InChI=1S/C55H65ClF2N8O6/c1-32-47-45(29-42(57)50(56)49(47)48-41(52(59)69)18-19-44(51(48)58)71-27-26-67)72-55(32,36-6-4-3-5-7-36)31-60-37-13-15-39(16-14-37)61-38-11-8-33(9-12-38)30-65-23-20-34(21-24-65)35-10-17-40-43(28-35)64(2)63-53(40)66-25-22-46(68)62-54(66)70/h3-7,10,17-19,28-29,32-34,37-39,60-61,67H,8-9,11-16,20-27,30-31H2,1-2H3,(H2,59,69)(H,62,68,70)/t32-,33?,37?,38?,39?,55-/m0/s1.

What are the key properties of 2-[(2S,3S)-5-chloro-2-[[[4-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexyl]amino]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-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexyl]amino]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 1007.62 g/mol, XLogP of 8.41, 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-[[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexyl]amino]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 178175415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).