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]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-fluoroethoxy)benzamide

C55H62ClF3N8O6 — CID 178176027

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]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-fluoroethoxy)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]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-fluoroethoxy)benzamide (PubChem CID 178176027) has the molecular formula C55H62ClF3N8O6 and a molecular weight of 1023.60 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]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-fluoroethoxy)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]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-fluoroethoxy)benzamide
• PubChem CID: 178176027
• Molecular Formula: C55H62ClF3N8O6
• Molecular Weight: 1023.60 g/mol
• Exact Mass: 1022.44
• 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]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-fluoroethoxy)benzamide
• SMILES: C[C@H]1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCF)c2F)O[C@]1(CNC1CCC(C(=O)N2CCC(CN3CCC(c4ccc5c(N6CCC(=O)NC6=O)nn(C)c5c4)CC3)CC2)CC1)c1ccccc1
• InChI: InChI=1S/C55H62ClF3N8O6/c1-32-46-44(29-41(58)49(56)48(46)47-40(51(60)69)14-15-43(50(47)59)72-27-21-57)73-55(32,37-6-4-3-5-7-37)31-61-38-11-8-35(9-12-38)53(70)66-24-16-33(17-25-66)30-65-22-18-34(19-23-65)36-10-13-39-42(28-36)64(2)63-52(39)67-26-20-45(68)62-54(67)71/h3-7,10,13-15,28-29,32-35,38,61H,8-9,11-12,16-27,30-31H2,1-2H3,(H2,60,69)(H,62,68,71)/t32-,35?,38?,55-/m0/s1
• InChIKey: CUMLHSDJGDAIDN-ADMBSBRJSA-N
• XLogP: 8.72
• TPSA: 164.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.60
LogP ≤ 5	8.72
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-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-fluoroethoxy)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]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-fluoroethoxy)benzamide (CID 178176027) 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]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-fluoroethoxy)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]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-fluoroethoxy)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]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-fluoroethoxy)benzamide is C[C@H]1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCF)c2F)O[C@]1(CNC1CCC(C(=O)N2CCC(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]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-fluoroethoxy)benzamide?

The InChIKey is CUMLHSDJGDAIDN-ADMBSBRJSA-N. The full InChI is InChI=1S/C55H62ClF3N8O6/c1-32-46-44(29-41(58)49(56)48(46)47-40(51(60)69)14-15-43(50(47)59)72-27-21-57)73-55(32,37-6-4-3-5-7-37)31-61-38-11-8-35(9-12-38)53(70)66-24-16-33(17-25-66)30-65-22-18-34(19-23-65)36-10-13-39-42(28-36)64(2)63-52(39)67-26-20-45(68)62-54(67)71/h3-7,10,13-15,28-29,32-35,38,61H,8-9,11-12,16-27,30-31H2,1-2H3,(H2,60,69)(H,62,68,71)/t32-,35?,38?,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]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-fluoroethoxy)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]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-fluoroethoxy)benzamide has a molecular weight of 1023.60 g/mol, XLogP of 8.72, 14 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-[4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-fluoroethoxy)benzamide is sourced from PubChem (CID 178176027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).